FMO DATABASE

FMODB ID: ZYQ1N

Calculation Name: 4Z5V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z5V

Chain ID: A

ChEMBL ID:

UniProt ID: P19738

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	OptH
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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1639495.972236
FMO2-HF: Nuclear repulsion	1573397.760012
FMO2-HF: Total energy	-66098.212225
FMO2-MP2: Total energy	-66289.000276

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-8.376	-2.811	0.149	-2.333	-3.378	-0.003

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.023

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	9	HIS	0	0.035	0.037	3.752	-0.507	2.404	-0.029	-1.562	-1.320	-0.003
4	A	10	PHE	0	-0.043	-0.011	4.822	0.692	0.774	-0.001	-0.006	-0.074	0.000
5	A	11	ILE	0	0.054	0.038	7.413	-0.300	-0.300	0.000	0.000	0.000	0.000
6	A	12	ASN	0	0.002	-0.009	10.812	0.310	0.310	0.000	0.000	0.000	0.000
7	A	13	PHE	0	0.071	0.031	13.515	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.004	0.019	16.942	0.051	0.051	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.019	-0.010	19.236	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.035	-0.030	22.111	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	17	GLN	0	0.064	0.033	23.217	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	18	PHE	0	0.016	0.020	23.700	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	19	SER	0	0.016	-0.002	27.616	0.011	0.011	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.023	0.014	30.668	0.000	0.000	0.000	0.000	0.000	0.000
15	A	21	PHE	0	-0.007	-0.007	22.861	0.003	0.003	0.000	0.000	0.000	0.000
16	A	22	MET	0	-0.002	0.004	25.180	0.017	0.017	0.000	0.000	0.000	0.000
17	A	23	GLY	0	-0.001	0.008	28.054	0.001	0.001	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.903	0.948	29.463	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	25	TYR	0	0.000	0.005	20.664	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.017	0.012	26.841	0.006	0.006	0.000	0.000	0.000	0.000
21	A	27	LYS	1	0.932	0.984	28.873	-0.151	-0.151	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.007	0.003	25.383	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.010	-0.042	22.770	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.070	-0.034	27.465	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.037	0.005	30.885	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.030	-0.007	24.920	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.021	-0.019	28.765	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.965	-0.974	30.825	0.124	0.124	0.000	0.000	0.000	0.000
29	A	35	MET	0	-0.103	-0.048	31.692	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.010	0.004	32.216	0.000	0.000	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.038	-0.024	27.540	0.002	0.002	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.896	-0.930	26.221	0.176	0.176	0.000	0.000	0.000	0.000
33	A	39	CYS	0	-0.095	-0.049	22.825	0.026	0.026	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.977	0.994	17.919	-0.307	-0.307	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.008	-0.016	20.799	0.037	0.037	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.006	0.012	15.409	0.016	0.016	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.950	0.957	20.160	-0.196	-0.196	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.011	0.017	18.876	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.010	0.006	18.319	0.044	0.044	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.028	-0.016	12.618	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.023	0.015	15.339	0.054	0.054	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.040	-0.010	9.109	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	49	ILE	0	0.070	0.026	11.883	0.052	0.052	0.000	0.000	0.000	0.000
44	A	50	THR	0	0.005	0.011	8.584	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.009	0.011	3.455	-0.813	-0.054	0.036	-0.265	-0.529	0.002
46	A	52	LEU	0	0.035	-0.011	4.322	-0.698	-0.465	-0.001	-0.028	-0.204	0.000
47	A	53	ASP	-1	-0.904	-0.920	3.346	-7.667	-6.806	0.021	-0.317	-0.565	-0.002
48	A	54	ILE	0	-0.033	-0.007	4.735	0.992	1.151	-0.001	-0.015	-0.142	0.000
49	A	55	LYS	1	0.995	0.992	7.974	0.862	0.862	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.019	-0.004	10.800	0.124	0.124	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.956	-0.971	13.496	-0.662	-0.662	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.038	0.006	10.559	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.026	0.005	11.109	0.072	0.072	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.937	0.982	14.358	0.301	0.301	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.024	-0.004	15.276	0.062	0.062	0.000	0.000	0.000	0.000
56	A	62	VAL	0	0.039	0.029	10.832	0.023	0.023	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.929	-0.970	14.031	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.073	-0.048	17.073	0.034	0.034	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.036	0.027	15.053	0.020	0.020	0.000	0.000	0.000	0.000
60	A	66	ILE	0	0.022	0.003	13.760	0.043	0.043	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.082	-0.050	17.179	0.024	0.024	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.773	-0.876	19.923	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.012	0.005	17.551	0.012	0.012	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.044	-0.026	20.245	0.013	0.013	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.902	-0.939	22.653	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.933	-0.969	24.028	0.050	0.050	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.039	-0.019	21.982	0.018	0.018	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.007	-0.029	24.955	0.014	0.014	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.020	0.009	25.413	0.003	0.003	0.000	0.000	0.000	0.000
70	A	76	TYR	0	-0.069	-0.067	21.367	0.012	0.012	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.906	-0.937	25.070	0.112	0.112	0.000	0.000	0.000	0.000
72	A	78	GLY	0	-0.009	-0.008	27.885	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.935	-0.962	27.698	0.159	0.159	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.001	0.005	22.390	0.016	0.016	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.107	-0.069	24.784	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	82	PHE	0	0.026	0.001	21.388	0.027	0.027	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.910	-0.967	24.366	0.272	0.272	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.008	-0.006	23.113	0.009	0.009	0.000	0.000	0.000	0.000
79	A	85	PRO	0	-0.039	-0.002	23.717	0.035	0.035	0.000	0.000	0.000	0.000
80	A	86	HIS	1	0.846	0.925	18.797	-0.533	-0.533	0.000	0.000	0.000	0.000
81	A	87	MET	0	0.032	0.005	20.381	0.024	0.024	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.034	-0.013	13.734	0.011	0.011	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.013	0.011	15.527	0.079	0.079	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.955	0.976	14.858	-0.524	-0.524	0.000	0.000	0.000	0.000
85	A	91	CYS	0	-0.041	-0.021	14.454	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.042	0.030	17.801	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.029	-0.012	16.241	0.012	0.012	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.015	-0.014	19.500	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.777	-0.887	19.559	0.559	0.559	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.059	-0.043	18.726	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.953	0.981	19.901	-0.239	-0.239	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.006	-0.005	22.080	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.002	-0.002	17.668	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.847	-0.934	17.996	0.429	0.429	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.838	-0.910	17.988	0.182	0.182	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.025	0.029	16.618	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	HIS	1	0.759	0.869	10.631	-0.706	-0.706	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.958	-0.983	14.324	0.230	0.230	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.742	-0.846	15.660	0.082	0.082	0.000	0.000	0.000	0.000
100	A	106	ILE	0	-0.043	-0.024	12.984	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.031	-0.019	10.236	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.962	-0.979	12.736	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.049	-0.015	15.488	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.008	-0.019	10.356	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.924	0.983	8.964	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.869	0.956	13.144	0.061	0.061	0.000	0.000	0.000	0.000
107	A	113	ARG	1	0.742	0.879	14.910	0.186	0.186	0.000	0.000	0.000	0.000
108	A	114	GLY	0	-0.032	-0.027	13.965	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	115	CYS	0	-0.080	-0.039	9.836	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.017	-0.003	6.066	0.161	0.161	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.046	0.009	5.781	-0.588	-0.588	0.000	0.000	0.000	0.000
112	A	118	ASP	-1	-0.822	-0.924	6.008	0.944	0.944	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.050	-0.044	2.756	-0.420	0.140	0.124	-0.140	-0.544	0.000
114	A	120	SER	0	0.004	0.010	6.613	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.873	0.951	6.852	-2.362	-2.362	0.000	0.000	0.000	0.000
116	A	122	HIS	0	0.080	0.030	10.479	0.096	0.096	0.000	0.000	0.000	0.000
117	A	123	TRP	0	0.001	0.005	10.063	0.098	0.098	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.007	-0.013	12.180	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.003	0.026	13.559	0.174	0.174	0.000	0.000	0.000	0.000
120	A	126	HIS	0	0.016	-0.004	11.899	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	127	CYS	0	-0.004	0.007	16.018	0.020	0.020	0.000	0.000	0.000	0.000
122	A	128	THR	0	0.008	0.009	15.234	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.006	-0.001	17.529	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.023	-0.001	19.971	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	131	GLN	0	-0.016	0.013	14.703	0.084	0.084	0.000	0.000	0.000	0.000
126	A	132	PHE	0	-0.015	-0.015	18.805	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.858	-0.932	19.555	0.272	0.272	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-1.025	-1.040	20.855	0.236	0.236	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.950	-0.989	18.115	0.481	0.481	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.936	0.991	21.448	-0.245	-0.245	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.902	-0.944	24.451	0.218	0.218	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.011	0.000	24.734	0.011	0.011	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.939	0.977	26.949	-0.214	-0.214	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.045	0.027	29.368	0.014	0.014	0.000	0.000	0.000	0.000
135	A	141	MET	0	-0.070	-0.030	27.393	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	142	GLN	0	0.010	-0.011	29.618	0.008	0.008	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.016	-0.018	26.712	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.043	0.017	28.779	0.004	0.004	0.000	0.000	0.000	0.000
139	A	145	HIS	0	-0.057	-0.052	27.725	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.928	0.990	28.105	-0.160	-0.160	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.900	-0.950	26.738	0.156	0.156	0.000	0.000	0.000	0.000
142	A	148	PRO	0	-0.003	0.011	28.165	0.008	0.008	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.021	-0.010	22.468	0.001	0.001	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.020	0.014	27.327	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.013	0.017	27.545	0.001	0.001	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.918	0.938	29.749	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	153	HIS	0	0.060	0.026	33.152	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.051	-0.015	36.019	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.026	-0.040	34.052	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.041	0.023	33.856	0.003	0.003	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.033	-0.016	33.490	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	158	THR	0	-0.084	-0.024	28.648	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.870	-0.948	26.870	0.104	0.104	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.026	0.004	22.525	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	161	GLY	0	-0.004	-0.013	20.967	0.002	0.002	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.038	-0.022	15.545	0.014	0.014	0.000	0.000	0.000	0.000
157	A	163	GLU	-1	-0.883	-0.923	15.389	0.110	0.110	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.009	0.003	9.325	0.079	0.079	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.012	0.010	10.780	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.913	0.930	8.612	1.197	1.197	0.000	0.000	0.000	0.000
161	A	167	ILE	0	-0.003	0.010	5.399	0.333	0.333	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)