FMO DATABASE

FMODB ID: 7G1LK

Calculation Name: 4BVU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BVU

Chain ID: A

ChEMBL ID:

UniProt ID: Q99PZ6

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1795378.181959
FMO2-HF: Nuclear repulsion	1725895.663618
FMO2-HF: Total energy	-69482.518341
FMO2-MP2: Total energy	-69685.689004

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)

Summations of interaction energy for fragment #1(A:26:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
137.085	142.291	6.749	-4.767	-7.187	0.017

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.990

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	28	ILE	0	-0.027	0.000	3.914	-3.869	-2.541	-0.007	-0.520	-0.802	0.001
4	A	29	LEU	0	-0.020	0.002	6.279	-1.856	-1.856	0.000	0.000	0.000	0.000
5	A	30	GLY	0	0.006	-0.010	9.364	-0.807	-0.807	0.000	0.000	0.000	0.000
6	A	31	LYS	1	0.770	0.875	12.622	-15.173	-15.173	0.000	0.000	0.000	0.000
7	A	32	LEU	0	0.023	0.014	15.770	0.454	0.454	0.000	0.000	0.000	0.000
8	A	33	ILE	0	-0.083	-0.050	17.103	-0.723	-0.723	0.000	0.000	0.000	0.000
9	A	34	GLY	0	0.038	0.018	18.848	-0.745	-0.745	0.000	0.000	0.000	0.000
10	A	35	GLN	0	-0.082	-0.051	18.937	0.211	0.211	0.000	0.000	0.000	0.000
11	A	36	GLY	0	0.048	0.029	20.875	-0.635	-0.635	0.000	0.000	0.000	0.000
12	A	37	SER	0	-0.040	-0.029	21.873	0.229	0.229	0.000	0.000	0.000	0.000
13	A	38	THR	0	-0.051	-0.022	21.030	-0.208	-0.208	0.000	0.000	0.000	0.000
14	A	39	ALA	0	0.059	0.029	17.285	0.731	0.731	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.876	-0.915	14.969	15.819	15.819	0.000	0.000	0.000	0.000
16	A	41	ILE	0	0.007	0.010	15.040	1.101	1.101	0.000	0.000	0.000	0.000
17	A	42	PHE	0	0.014	0.009	11.799	-0.707	-0.707	0.000	0.000	0.000	0.000
18	A	43	GLU	-1	-0.741	-0.857	13.398	16.108	16.108	0.000	0.000	0.000	0.000
19	A	44	ASP	-1	-0.720	-0.844	8.065	30.708	30.708	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.027	0.005	9.223	1.206	1.206	0.000	0.000	0.000	0.000
21	A	46	ASN	0	-0.070	-0.053	6.612	-0.978	-0.978	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.785	-0.857	10.454	19.946	19.946	0.000	0.000	0.000	0.000
23	A	48	SER	0	-0.010	-0.008	12.822	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.051	-0.044	15.507	-1.084	-1.084	0.000	0.000	0.000	0.000
25	A	50	ALA	0	0.004	0.011	11.954	-0.248	-0.248	0.000	0.000	0.000	0.000
26	A	51	LEU	0	-0.039	-0.023	13.269	-0.452	-0.452	0.000	0.000	0.000	0.000
27	A	52	TYR	0	-0.041	-0.037	5.963	3.103	3.103	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.820	0.902	11.426	-16.518	-16.518	0.000	0.000	0.000	0.000
29	A	54	LYS	1	0.849	0.921	11.073	-20.347	-20.347	0.000	0.000	0.000	0.000
30	A	55	TYR	0	-0.019	-0.051	12.776	-1.190	-1.190	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.892	-0.951	15.024	15.914	15.914	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.056	-0.029	13.788	-0.559	-0.559	0.000	0.000	0.000	0.000
33	A	58	ILE	0	-0.020	-0.017	17.942	-0.465	-0.465	0.000	0.000	0.000	0.000
34	A	59	GLY	0	-0.031	-0.008	21.532	-0.293	-0.293	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.069	-0.046	22.108	-0.389	-0.389	0.000	0.000	0.000	0.000
36	A	61	GLN	0	-0.079	-0.053	21.691	0.585	0.585	0.000	0.000	0.000	0.000
37	A	62	TYR	0	0.010	-0.021	12.245	0.131	0.131	0.000	0.000	0.000	0.000
38	A	63	ASN	0	0.017	-0.008	17.730	1.092	1.092	0.000	0.000	0.000	0.000
39	A	64	GLU	-1	-0.792	-0.862	19.522	12.671	12.671	0.000	0.000	0.000	0.000
40	A	65	ILE	0	0.027	0.018	16.192	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.027	-0.001	14.350	0.427	0.427	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.913	-0.949	16.495	13.459	13.459	0.000	0.000	0.000	0.000
43	A	68	MET	0	-0.024	-0.025	19.617	-0.403	-0.403	0.000	0.000	0.000	0.000
44	A	69	ALA	0	0.032	0.031	14.505	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	70	TRP	0	0.002	-0.013	14.778	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	71	GLN	0	-0.073	-0.043	17.766	-0.506	-0.506	0.000	0.000	0.000	0.000
47	A	72	GLU	-1	-0.779	-0.862	18.420	15.162	15.162	0.000	0.000	0.000	0.000
48	A	73	SER	0	-0.048	-0.028	15.759	0.015	0.015	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.911	-0.957	17.735	14.881	14.881	0.000	0.000	0.000	0.000
50	A	75	LEU	0	-0.063	-0.037	20.696	-0.649	-0.649	0.000	0.000	0.000	0.000
51	A	76	PHE	0	-0.007	0.000	18.135	-0.483	-0.483	0.000	0.000	0.000	0.000
52	A	77	ASN	0	0.019	0.010	16.250	-0.337	-0.337	0.000	0.000	0.000	0.000
53	A	78	ALA	0	-0.020	-0.008	20.417	-0.418	-0.418	0.000	0.000	0.000	0.000
54	A	79	PHE	0	-0.047	-0.027	23.423	-0.700	-0.700	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.062	-0.056	20.690	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	81	GLY	0	0.005	0.006	21.371	0.096	0.096	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.921	-0.966	19.730	14.198	14.198	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.969	-0.979	14.898	19.791	19.791	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.067	-0.018	14.940	1.027	1.027	0.000	0.000	0.000	0.000
60	A	85	SER	0	-0.013	-0.030	13.882	0.251	0.251	0.000	0.000	0.000	0.000
61	A	86	VAL	0	0.035	0.021	9.372	-0.156	-0.156	0.000	0.000	0.000	0.000
62	A	87	VAL	0	0.007	0.011	10.785	1.356	1.356	0.000	0.000	0.000	0.000
63	A	88	ILE	0	-0.026	-0.011	4.987	2.047	2.145	-0.001	-0.005	-0.091	0.000
64	A	89	GLN	0	0.018	0.020	7.270	-4.204	-4.204	0.000	0.000	0.000	0.000
65	A	90	TYR	0	0.018	0.008	2.011	-7.965	-4.185	6.757	-4.242	-6.294	0.016
66	A	91	GLY	0	-0.001	-0.005	6.030	-4.200	-4.200	0.000	0.000	0.000	0.000
67	A	92	GLY	0	-0.032	-0.019	8.014	-1.960	-1.960	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.790	-0.848	8.600	22.162	22.162	0.000	0.000	0.000	0.000
69	A	94	VAL	0	-0.021	-0.011	9.470	2.685	2.685	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.037	-0.058	6.948	-0.867	-0.867	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.010	0.015	10.502	0.545	0.545	0.000	0.000	0.000	0.000
72	A	97	ARG	1	0.791	0.887	7.478	-27.871	-27.871	0.000	0.000	0.000	0.000
73	A	98	MET	0	-0.014	-0.016	10.748	-0.882	-0.882	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.057	0.031	14.158	0.433	0.433	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.773	0.870	16.357	-15.938	-15.938	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.011	0.003	18.149	-0.513	-0.513	0.000	0.000	0.000	0.000
77	A	102	PRO	0	-0.013	0.010	21.571	0.054	0.054	0.000	0.000	0.000	0.000
78	A	103	GLY	0	0.043	0.008	24.346	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	104	THR	0	-0.042	-0.023	26.072	0.301	0.301	0.000	0.000	0.000	0.000
80	A	105	PRO	0	0.013	0.011	26.245	-0.238	-0.238	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.003	-0.003	28.915	-0.312	-0.312	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.065	-0.062	30.100	-0.253	-0.253	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.904	-0.923	28.070	10.227	10.227	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.048	-0.006	31.647	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.904	-0.958	34.079	7.808	7.808	0.000	0.000	0.000	0.000
86	A	111	THR	0	-0.043	-0.049	37.678	0.042	0.042	0.000	0.000	0.000	0.000
87	A	112	ALA	0	-0.042	-0.023	40.283	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.844	-0.918	36.003	8.284	8.284	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.024	0.011	36.568	0.149	0.149	0.000	0.000	0.000	0.000
90	A	115	PRO	0	0.040	0.044	36.978	-0.278	-0.278	0.000	0.000	0.000	0.000
91	A	116	ASP	-1	-0.812	-0.907	39.882	7.049	7.049	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.002	-0.001	38.973	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	118	ILE	0	0.052	0.020	35.062	0.068	0.068	0.000	0.000	0.000	0.000
94	A	119	GLU	-1	-0.815	-0.887	38.038	7.244	7.244	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.039	-0.020	40.034	0.065	0.065	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.021	0.008	34.947	0.086	0.086	0.000	0.000	0.000	0.000
97	A	122	TYR	0	0.028	-0.001	35.358	0.269	0.269	0.000	0.000	0.000	0.000
98	A	123	LEU	0	-0.006	-0.004	36.224	0.122	0.122	0.000	0.000	0.000	0.000
99	A	124	GLN	0	0.008	0.002	36.543	0.174	0.174	0.000	0.000	0.000	0.000
100	A	125	LEU	0	0.013	0.021	29.750	0.127	0.127	0.000	0.000	0.000	0.000
101	A	126	ILE	0	-0.003	-0.002	33.117	0.197	0.197	0.000	0.000	0.000	0.000
102	A	127	CYS	0	-0.097	-0.054	35.197	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	128	LYS	1	0.872	0.919	32.132	-8.637	-8.637	0.000	0.000	0.000	0.000
104	A	129	LEU	0	0.005	0.014	28.464	0.241	0.241	0.000	0.000	0.000	0.000
105	A	130	ASN	0	-0.002	-0.005	31.708	0.078	0.078	0.000	0.000	0.000	0.000
106	A	131	GLU	-1	-0.922	-0.961	33.943	8.612	8.612	0.000	0.000	0.000	0.000
107	A	132	LEU	0	-0.005	0.015	27.838	0.009	0.009	0.000	0.000	0.000	0.000
108	A	133	SER	0	-0.064	-0.026	30.069	0.256	0.256	0.000	0.000	0.000	0.000
109	A	134	ILE	0	-0.001	-0.012	26.664	0.196	0.196	0.000	0.000	0.000	0.000
110	A	135	ILE	0	-0.037	-0.017	30.797	-0.317	-0.317	0.000	0.000	0.000	0.000
111	A	136	HIS	0	0.052	0.014	26.093	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	137	TYR	0	-0.020	-0.030	29.852	-0.325	-0.325	0.000	0.000	0.000	0.000
113	A	138	ASP	-1	-0.815	-0.894	28.201	9.755	9.755	0.000	0.000	0.000	0.000
114	A	139	LEU	0	0.049	0.050	29.016	0.274	0.274	0.000	0.000	0.000	0.000
115	A	140	ASN	0	-0.036	-0.035	28.554	-0.346	-0.346	0.000	0.000	0.000	0.000
116	A	141	THR	0	0.008	-0.044	30.701	0.174	0.174	0.000	0.000	0.000	0.000
117	A	142	GLY	0	0.005	0.013	29.012	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.103	-0.058	25.808	0.486	0.486	0.000	0.000	0.000	0.000
119	A	144	MET	0	-0.044	-0.020	27.222	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	145	LEU	0	0.022	0.020	23.393	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	146	TYR	0	0.023	-0.003	28.112	-0.176	-0.176	0.000	0.000	0.000	0.000
122	A	147	ASP	-1	-0.790	-0.887	28.184	10.475	10.475	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.869	0.938	30.288	-9.063	-9.063	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.944	-0.976	29.677	9.156	9.156	0.000	0.000	0.000	0.000
125	A	150	SER	0	-0.094	-0.073	29.445	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	151	GLU	-1	-1.007	-0.988	31.816	7.939	7.939	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.038	-0.017	30.404	-0.182	-0.182	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.064	-0.029	30.956	0.021	0.021	0.000	0.000	0.000	0.000
129	A	154	PHE	0	0.020	0.005	25.749	0.009	0.009	0.000	0.000	0.000	0.000
130	A	155	PRO	0	-0.019	0.015	25.967	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	156	ILE	0	0.032	0.024	22.049	0.590	0.590	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.835	-0.901	21.577	12.677	12.677	0.000	0.000	0.000	0.000
133	A	158	PHE	0	0.005	0.016	21.861	-0.532	-0.532	0.000	0.000	0.000	0.000
134	A	159	ARG	1	0.988	0.989	23.288	-10.788	-10.788	0.000	0.000	0.000	0.000
135	A	160	ASN	0	0.075	0.044	26.004	-0.747	-0.747	0.000	0.000	0.000	0.000
136	A	161	ILE	0	-0.048	-0.023	28.585	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	162	TYR	0	0.026	0.025	31.847	-0.374	-0.374	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.016	0.009	32.761	-0.334	-0.334	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.879	-0.955	30.989	9.693	9.693	0.000	0.000	0.000	0.000
140	A	165	TYR	0	-0.077	-0.057	35.025	-0.316	-0.316	0.000	0.000	0.000	0.000
141	A	166	TYR	0	-0.020	-0.019	37.210	-0.409	-0.409	0.000	0.000	0.000	0.000
142	A	167	ALA	0	0.000	0.009	37.958	-0.277	-0.277	0.000	0.000	0.000	0.000
143	A	168	ALA	0	0.004	0.032	39.299	-0.183	-0.183	0.000	0.000	0.000	0.000
144	A	169	THR	0	-0.021	-0.051	40.927	-0.255	-0.255	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.956	0.970	44.209	-6.215	-6.215	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.806	0.876	45.356	-7.141	-7.141	0.000	0.000	0.000	0.000
147	A	172	ASP	-1	-0.743	-0.838	41.371	7.327	7.327	0.000	0.000	0.000	0.000
148	A	173	LYS	1	0.835	0.938	40.807	-7.335	-7.335	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.814	-0.894	41.060	6.844	6.844	0.000	0.000	0.000	0.000
150	A	175	ILE	0	-0.072	-0.038	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.006	0.013	35.869	0.141	0.141	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.779	-0.887	37.769	7.690	7.690	0.000	0.000	0.000	0.000
153	A	178	ARG	1	0.842	0.905	40.286	-7.176	-7.176	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.851	0.932	30.536	-9.727	-9.727	0.000	0.000	0.000	0.000
155	A	180	LEU	0	0.058	0.017	34.408	0.117	0.117	0.000	0.000	0.000	0.000
156	A	181	GLN	0	-0.032	-0.023	37.050	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	182	MET	0	-0.068	-0.034	37.159	0.027	0.027	0.000	0.000	0.000	0.000
158	A	183	ARG	1	0.847	0.924	31.745	-9.308	-9.308	0.000	0.000	0.000	0.000
159	A	184	THR	0	0.050	0.039	35.997	0.006	0.006	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.027	-0.013	38.644	-0.154	-0.154	0.000	0.000	0.000	0.000
161	A	186	ASP	-1	-0.839	-0.888	34.733	8.670	8.670	0.000	0.000	0.000	0.000
162	A	187	PHE	0	0.084	0.064	35.818	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.064	-0.071	37.772	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	189	SER	0	-0.106	-0.051	39.658	-0.206	-0.206	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.022	0.012	36.004	-0.146	-0.146	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.015	-0.007	39.970	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	192	ASN	0	-0.080	-0.060	42.138	-0.282	-0.282	0.000	0.000	0.000	0.000
168	A	193	ARG	1	0.934	0.986	37.733	-7.968	-7.968	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.809	0.910	42.099	-7.287	-7.287	0.000	0.000	0.000	0.000
170	A	195	TYR	0	-0.073	-0.062	44.434	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.072	-0.021	47.685	-0.230	-0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)