FMO DATABASE

FMODB ID: 2JJMR

Calculation Name: 4R7V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R7V

Chain ID: A

ChEMBL ID:

UniProt ID: Q96B67

Base Structure: X-ray

Registration Date: 2023-06-21

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1462844.867964
FMO2-HF: Nuclear repulsion	1399679.168282
FMO2-HF: Total energy	-63165.699682
FMO2-MP2: Total energy	-63354.389646

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-9.033	-8.473	13.885	-7.761	-6.683	-0.057

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.022

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	6	VAL	0	0.057	0.027	3.852	0.051	1.966	-0.012	-1.068	-0.835	0.003
4	A	7	LYS	1	0.823	0.907	6.344	0.352	0.352	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.055	0.030	9.355	0.120	0.120	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.028	0.005	11.669	-0.107	-0.107	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.033	-0.005	14.067	0.058	0.058	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.020	0.008	17.784	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.019	0.000	20.764	0.009	0.009	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.000	-0.021	23.401	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.759	-0.849	25.515	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.043	-0.034	28.075	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.037	0.035	31.106	0.003	0.003	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.022	-0.032	33.991	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.922	-0.937	32.619	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.041	-0.039	33.945	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.045	-0.014	34.643	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.008	0.007	30.724	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	PRO	0	-0.005	0.002	30.480	0.005	0.005	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.069	-0.035	33.506	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.010	0.011	31.060	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	SER	0	0.012	-0.028	37.029	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.040	-0.047	39.027	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.006	0.003	39.992	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.835	-0.899	35.974	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.001	-0.004	32.194	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.007	0.015	29.212	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.019	-0.006	28.172	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.031	-0.017	25.204	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.779	0.862	20.187	0.142	0.142	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.015	0.001	15.880	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.030	-0.021	16.124	0.017	0.017	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.023	-0.018	9.510	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.875	-0.925	10.112	-0.182	-0.182	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.000	-0.001	3.995	-0.478	-0.412	0.001	-0.024	-0.042	0.000
36	A	39	THR	0	-0.008	0.006	4.404	0.265	0.321	-0.001	-0.039	-0.017	0.000
37	A	40	GLY	0	0.038	0.014	2.370	-0.496	-0.223	4.232	-2.840	-1.665	-0.018
38	A	41	GLU	-1	-0.862	-0.945	2.508	-2.839	-2.375	1.367	-0.508	-1.323	-0.004
39	A	42	ILE	0	-0.054	-0.019	1.901	-7.738	-10.091	8.299	-3.249	-2.696	-0.038
40	A	43	ARG	1	0.970	0.987	4.338	1.989	2.128	-0.001	-0.033	-0.105	0.000
41	A	44	VAL	0	-0.041	-0.034	7.652	-0.249	-0.249	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.758	0.876	10.925	0.593	0.593	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.035	-0.013	14.376	0.074	0.074	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.083	-0.029	14.638	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.846	0.933	16.400	0.449	0.449	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.017	-0.018	19.792	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.035	-0.029	22.417	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.005	0.010	25.822	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.723	0.844	28.491	0.173	0.173	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.071	0.031	31.652	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	HIS	0	-0.091	-0.050	33.743	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.061	0.043	37.395	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.861	0.915	36.522	0.143	0.143	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.001	-0.001	41.062	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.833	0.906	40.504	0.108	0.108	0.000	0.000	0.000	0.000
56	A	59	TRP	0	-0.063	-0.036	46.325	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.005	-0.011	50.107	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.823	-0.905	52.839	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.044	-0.025	56.106	0.000	0.000	0.000	0.000	0.000	0.000
60	A	72	THR	0	-0.041	-0.031	54.849	0.001	0.001	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.009	0.016	53.002	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	74	ASN	0	0.011	0.006	48.691	0.002	0.002	0.000	0.000	0.000	0.000
63	A	75	TYR	0	-0.021	0.013	48.218	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	76	THR	0	-0.025	-0.028	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.930	-0.950	44.649	-0.088	-0.088	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.825	-0.907	36.767	-0.152	-0.152	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.020	0.020	40.957	0.002	0.002	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.797	-0.868	35.112	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	81	TYR	0	0.005	-0.008	37.684	0.006	0.006	0.000	0.000	0.000	0.000
70	A	82	PHE	0	0.050	0.015	31.861	0.004	0.004	0.000	0.000	0.000	0.000
71	A	83	ASN	0	-0.022	-0.038	31.495	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	84	HIS	0	0.060	0.046	27.814	0.002	0.002	0.000	0.000	0.000	0.000
73	A	85	LYS	1	0.841	0.897	26.474	0.180	0.180	0.000	0.000	0.000	0.000
74	A	86	ASP	-1	-0.797	-0.888	23.967	-0.177	-0.177	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.044	-0.024	19.974	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	88	LEU	0	-0.004	0.016	18.458	0.012	0.012	0.000	0.000	0.000	0.000
77	A	89	ILE	0	-0.034	-0.021	13.402	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	90	GLY	0	-0.010	0.002	16.388	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	91	HIS	0	0.017	-0.001	17.100	0.028	0.028	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.839	-0.910	19.193	-0.344	-0.344	0.000	0.000	0.000	0.000
81	A	93	ARG	1	0.757	0.861	21.135	0.178	0.178	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.835	-0.944	17.837	-0.516	-0.516	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.870	-0.935	19.777	-0.222	-0.222	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.852	-0.900	17.669	-0.401	-0.401	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.125	-0.065	20.668	0.035	0.035	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.002	-0.025	22.012	0.033	0.033	0.000	0.000	0.000	0.000
87	A	99	GLU	-1	-0.836	-0.868	21.015	-0.202	-0.202	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.800	-0.898	17.118	-0.270	-0.270	0.000	0.000	0.000	0.000
89	A	101	GLY	0	0.000	-0.014	16.551	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	102	PHE	0	-0.038	-0.038	11.759	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	103	HIS	0	0.050	0.055	11.639	0.068	0.068	0.000	0.000	0.000	0.000
92	A	104	THR	0	-0.006	-0.013	6.852	-0.306	-0.306	0.000	0.000	0.000	0.000
93	A	105	ILE	0	-0.052	-0.019	7.815	0.178	0.178	0.000	0.000	0.000	0.000
94	A	106	HIS	0	0.070	0.025	6.167	-0.187	-0.187	0.000	0.000	0.000	0.000
95	A	107	SER	0	-0.002	0.001	6.032	-0.188	-0.188	0.000	0.000	0.000	0.000
96	A	108	GLY	0	-0.004	-0.001	6.821	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.812	0.876	9.568	0.001	0.001	0.000	0.000	0.000	0.000
98	A	110	HIS	1	0.842	0.916	8.881	0.271	0.271	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.745	-0.849	13.844	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	112	TYR	0	-0.008	-0.003	11.644	0.048	0.048	0.000	0.000	0.000	0.000
101	A	113	ALA	0	0.037	0.013	18.143	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	114	PHE	0	-0.001	-0.006	21.663	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	115	SER	0	0.023	0.004	24.519	0.009	0.009	0.000	0.000	0.000	0.000
104	A	116	PHE	0	-0.063	-0.022	27.922	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.889	-0.946	31.070	-0.087	-0.087	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.058	-0.021	33.879	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.026	-0.022	36.526	0.006	0.006	0.000	0.000	0.000	0.000
108	A	120	GLN	0	0.095	0.043	39.792	0.003	0.003	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.020	0.008	42.834	0.004	0.004	0.000	0.000	0.000	0.000
110	A	122	PRO	0	0.025	0.013	43.314	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	123	LEU	0	-0.005	0.004	38.456	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.022	0.028	42.251	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	THR	0	0.034	0.030	40.961	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	126	SER	0	-0.014	-0.005	36.365	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	127	PHE	0	-0.011	-0.001	39.042	0.005	0.005	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.743	-0.842	37.160	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.022	0.015	40.573	0.006	0.006	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.942	0.961	43.337	0.074	0.074	0.000	0.000	0.000	0.000
119	A	131	HIS	0	0.074	0.038	45.329	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.024	0.012	43.083	0.000	0.000	0.000	0.000	0.000	0.000
121	A	133	SER	0	-0.088	-0.028	38.039	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	134	VAL	0	-0.013	-0.001	38.927	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	ARG	1	0.788	0.858	33.517	0.151	0.151	0.000	0.000	0.000	0.000
124	A	136	TYR	0	0.009	0.002	33.135	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	137	TRP	0	-0.017	-0.007	27.276	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.030	0.022	23.819	0.003	0.003	0.000	0.000	0.000	0.000
127	A	139	LYS	1	0.805	0.901	22.330	0.302	0.302	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.039	0.019	18.335	0.013	0.013	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.801	-0.892	17.893	-0.421	-0.421	0.000	0.000	0.000	0.000
130	A	142	LEU	0	0.025	0.017	10.043	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	143	HIS	0	0.042	0.006	13.620	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.898	0.942	8.403	1.672	1.672	0.000	0.000	0.000	0.000
133	A	145	PRO	0	0.031	0.018	9.574	0.084	0.084	0.000	0.000	0.000	0.000
134	A	146	TRP	0	-0.015	0.003	10.783	-0.212	-0.212	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.025	-0.006	7.992	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	148	LEU	0	0.033	0.022	12.620	0.057	0.057	0.000	0.000	0.000	0.000
137	A	149	PRO	0	0.004	0.004	13.909	-0.149	-0.149	0.000	0.000	0.000	0.000
138	A	150	VAL	0	-0.039	-0.004	11.805	0.028	0.028	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.837	0.919	15.131	0.470	0.470	0.000	0.000	0.000	0.000
140	A	152	LEU	0	0.008	0.015	17.635	0.003	0.003	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.839	0.909	19.979	0.241	0.241	0.000	0.000	0.000	0.000
142	A	154	LYS	1	0.845	0.943	23.475	0.192	0.192	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.775	-0.898	25.604	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	156	PHE	0	-0.002	-0.013	29.070	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.001	0.007	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.040	0.024	35.073	0.001	0.001	0.000	0.000	0.000	0.000
147	A	159	PHE	0	-0.014	-0.013	37.625	0.000	0.000	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.853	-0.924	41.273	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	161	HIS	0	-0.059	-0.039	43.874	0.004	0.004	0.000	0.000	0.000	0.000
150	A	162	ILE	0	-0.029	-0.018	40.159	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.890	-0.931	44.330	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	164	ILE	0	-0.030	-0.015	45.278	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	165	ASN	0	-0.037	-0.022	44.512	0.006	0.006	0.000	0.000	0.000	0.000
154	A	166	LEU	0	-0.025	-0.011	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.877	-0.923	48.484	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	168	HIS	0	-0.050	-0.035	50.966	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	HIS	0	-0.049	-0.033	51.138	0.003	0.003	0.000	0.000	0.000	0.000
158	A	170	HIS	0	-0.011	0.007	56.177	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)