FMO DATABASE

FMODB ID: 722KK

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	OptHSide
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	-1462229.95211
FMO2-HF: Nuclear repulsion	1399064.638306
FMO2-HF: Total energy	-63165.313804
FMO2-MP2: Total energy	-63353.955522

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.
-3.934	1.371	6.561	-6.393	-5.475	-0.036

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 : 0.072 / q_NPA : 0.045

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	0.060	0.031	3.805	-0.226	2.008	-0.018	-1.259	-0.958	0.005
4	A	7	LYS	1	0.859	0.925	6.643	0.717	0.717	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.034	0.017	9.263	0.129	0.129	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.037	0.015	11.768	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.017	-0.008	13.893	0.047	0.047	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.026	0.016	17.563	0.000	0.000	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.011	0.003	20.487	0.001	0.001	0.000	0.000	0.000	0.000
10	A	13	PHE	0	-0.009	-0.018	23.069	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.786	-0.877	25.300	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.027	-0.027	27.893	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.023	0.021	31.218	0.005	0.005	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.035	-0.025	33.816	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.891	-0.928	32.973	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.015	-0.003	34.259	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.065	-0.035	34.866	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.008	-0.013	30.899	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	PRO	0	-0.005	0.001	30.618	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.057	-0.021	33.549	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.007	-0.001	30.730	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	SER	0	0.006	-0.032	36.585	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.016	-0.030	38.625	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.019	-0.013	39.654	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.840	-0.892	35.862	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.013	-0.016	31.523	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.032	-0.003	28.553	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.040	0.004	27.733	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.002	-0.001	24.772	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.766	0.862	19.845	0.115	0.115	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.015	-0.002	15.410	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.041	-0.028	15.867	0.037	0.037	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.014	-0.016	9.062	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.874	-0.915	10.320	-0.156	-0.156	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.000	-0.010	4.223	-0.489	-0.442	-0.001	-0.017	-0.030	0.000
36	A	39	THR	0	-0.014	-0.001	3.756	0.275	0.385	0.000	-0.058	-0.051	0.000
37	A	40	GLY	0	0.028	0.008	2.487	-1.108	-0.369	3.185	-2.291	-1.633	-0.017
38	A	41	GLU	-1	-0.866	-0.948	2.694	-1.068	-0.800	0.558	-0.317	-0.509	-0.002
39	A	42	ILE	0	-0.066	-0.035	2.401	-3.435	-1.612	2.838	-2.427	-2.234	-0.022
40	A	43	ARG	1	0.980	1.004	4.432	0.892	0.976	-0.001	-0.024	-0.060	0.000
41	A	44	VAL	0	-0.054	-0.047	7.873	-0.359	-0.359	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.774	0.898	10.644	0.462	0.462	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.061	0.015	14.263	0.066	0.066	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.055	-0.012	14.264	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.850	0.927	16.023	0.340	0.340	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.007	0.000	19.552	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.029	-0.028	22.127	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.009	0.013	25.405	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.741	0.856	28.131	0.156	0.156	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.085	0.036	31.246	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	HIS	0	-0.105	-0.041	33.404	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.051	0.035	36.824	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.862	0.917	36.150	0.134	0.134	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.003	0.006	40.675	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.868	0.930	40.000	0.107	0.107	0.000	0.000	0.000	0.000
56	A	59	TRP	0	-0.054	-0.040	46.027	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.007	-0.004	49.766	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.821	-0.894	52.400	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.031	-0.016	55.491	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	72	THR	0	-0.056	-0.045	54.548	0.001	0.001	0.000	0.000	0.000	0.000
61	A	73	GLN	0	-0.008	0.007	52.465	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	74	ASN	0	-0.006	-0.001	48.176	0.003	0.003	0.000	0.000	0.000	0.000
63	A	75	TYR	0	0.023	0.030	47.790	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	76	THR	0	-0.043	-0.044	42.861	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.943	-0.957	44.344	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.843	-0.914	36.363	-0.139	-0.139	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.031	0.024	40.647	0.003	0.003	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.788	-0.869	34.558	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	81	TYR	0	-0.009	-0.013	37.389	0.004	0.004	0.000	0.000	0.000	0.000
70	A	82	PHE	0	0.049	0.013	31.713	0.005	0.005	0.000	0.000	0.000	0.000
71	A	83	ASN	0	-0.082	-0.069	30.876	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	84	HIS	0	0.071	0.054	27.300	0.007	0.007	0.000	0.000	0.000	0.000
73	A	85	LYS	1	0.890	0.926	26.203	0.147	0.147	0.000	0.000	0.000	0.000
74	A	86	ASP	-1	-0.852	-0.921	24.094	-0.120	-0.120	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.034	-0.011	19.685	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	88	LEU	0	-0.009	0.005	18.154	0.012	0.012	0.000	0.000	0.000	0.000
77	A	89	ILE	0	-0.044	-0.031	13.230	0.016	0.016	0.000	0.000	0.000	0.000
78	A	90	GLY	0	-0.002	0.001	16.439	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	91	HIS	0	0.059	0.020	17.169	0.009	0.009	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.869	-0.924	19.191	-0.246	-0.246	0.000	0.000	0.000	0.000
81	A	93	ARG	1	0.776	0.868	21.055	0.097	0.097	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.869	-0.959	17.699	-0.402	-0.402	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.862	-0.926	19.965	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.879	-0.914	17.962	-0.268	-0.268	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.130	-0.083	20.959	0.026	0.026	0.000	0.000	0.000	0.000
86	A	98	SER	0	0.008	-0.024	22.248	0.024	0.024	0.000	0.000	0.000	0.000
87	A	99	GLU	-1	-0.836	-0.872	21.386	-0.115	-0.115	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.862	-0.925	16.826	-0.149	-0.149	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.022	-0.013	16.974	0.012	0.012	0.000	0.000	0.000	0.000
90	A	102	PHE	0	-0.035	-0.041	11.914	0.011	0.011	0.000	0.000	0.000	0.000
91	A	103	HIS	0	0.057	0.052	11.380	0.105	0.105	0.000	0.000	0.000	0.000
92	A	104	THR	0	-0.006	-0.013	7.204	-0.231	-0.231	0.000	0.000	0.000	0.000
93	A	105	ILE	0	-0.056	-0.019	7.357	0.057	0.057	0.000	0.000	0.000	0.000
94	A	106	HIS	0	0.076	0.029	6.024	0.155	0.155	0.000	0.000	0.000	0.000
95	A	107	SER	0	-0.003	0.005	6.542	-0.253	-0.253	0.000	0.000	0.000	0.000
96	A	108	GLY	0	-0.007	0.001	7.301	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.810	0.878	9.854	0.005	0.005	0.000	0.000	0.000	0.000
98	A	110	HIS	1	0.828	0.902	9.290	0.068	0.068	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.742	-0.844	13.766	-0.177	-0.177	0.000	0.000	0.000	0.000
100	A	112	TYR	0	-0.023	-0.016	11.392	0.058	0.058	0.000	0.000	0.000	0.000
101	A	113	ALA	0	0.045	0.018	18.058	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	114	PHE	0	0.005	-0.001	21.315	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	115	SER	0	0.033	0.006	24.064	0.006	0.006	0.000	0.000	0.000	0.000
104	A	116	PHE	0	-0.049	-0.019	27.207	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.896	-0.942	30.553	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.058	-0.021	33.327	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.014	-0.016	36.066	0.005	0.005	0.000	0.000	0.000	0.000
108	A	120	GLN	0	0.094	0.044	39.344	0.001	0.001	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.021	0.007	42.440	0.003	0.003	0.000	0.000	0.000	0.000
110	A	122	PRO	0	0.022	0.009	43.003	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.009	0.014	38.029	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.033	0.032	41.570	0.002	0.002	0.000	0.000	0.000	0.000
113	A	125	THR	0	0.050	0.032	40.268	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	126	SER	0	-0.014	-0.006	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	127	PHE	0	-0.017	-0.006	38.468	0.005	0.005	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.735	-0.825	36.310	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.026	0.014	39.866	0.005	0.005	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.944	0.953	42.612	0.077	0.077	0.000	0.000	0.000	0.000
119	A	131	HIS	0	0.053	0.025	44.831	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.020	0.006	42.248	0.000	0.000	0.000	0.000	0.000	0.000
121	A	133	SER	0	-0.066	-0.018	37.865	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	134	VAL	0	-0.010	0.006	38.178	0.001	0.001	0.000	0.000	0.000	0.000
123	A	135	ARG	1	0.781	0.847	33.017	0.146	0.146	0.000	0.000	0.000	0.000
124	A	136	TYR	0	0.016	0.002	32.668	0.000	0.000	0.000	0.000	0.000	0.000
125	A	137	TRP	0	-0.032	-0.026	26.857	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.038	0.029	23.344	0.006	0.006	0.000	0.000	0.000	0.000
127	A	139	LYS	1	0.809	0.901	21.901	0.260	0.260	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.035	0.022	17.923	0.014	0.014	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.800	-0.893	17.515	-0.378	-0.378	0.000	0.000	0.000	0.000
130	A	142	LEU	0	0.005	0.005	9.612	0.001	0.001	0.000	0.000	0.000	0.000
131	A	143	HIS	0	0.031	0.004	13.828	-0.105	-0.105	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.952	0.976	7.372	1.855	1.855	0.000	0.000	0.000	0.000
133	A	145	PRO	0	0.044	0.023	9.352	0.047	0.047	0.000	0.000	0.000	0.000
134	A	146	TRP	0	-0.007	0.008	10.580	-0.181	-0.181	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.033	-0.013	7.935	-0.160	-0.160	0.000	0.000	0.000	0.000
136	A	148	LEU	0	0.019	0.014	12.523	0.083	0.083	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.015	-0.009	13.796	-0.118	-0.118	0.000	0.000	0.000	0.000
138	A	150	VAL	0	-0.041	-0.008	11.763	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.840	0.914	15.075	0.427	0.427	0.000	0.000	0.000	0.000
140	A	152	LEU	0	0.009	0.017	17.624	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.826	0.913	19.757	0.235	0.235	0.000	0.000	0.000	0.000
142	A	154	LYS	1	0.870	0.956	23.338	0.185	0.185	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.800	-0.902	25.164	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	156	PHE	0	0.000	-0.003	28.809	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.001	-0.001	30.915	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.032	0.020	34.611	0.003	0.003	0.000	0.000	0.000	0.000
147	A	159	PHE	0	-0.006	-0.007	37.352	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.893	-0.934	41.004	-0.068	-0.068	0.000	0.000	0.000	0.000
149	A	161	HIS	0	-0.067	-0.045	43.591	0.004	0.004	0.000	0.000	0.000	0.000
150	A	162	ILE	0	-0.044	-0.025	39.930	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.876	-0.935	44.310	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	164	ILE	0	-0.060	-0.025	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	ASN	0	-0.007	0.002	43.417	0.005	0.005	0.000	0.000	0.000	0.000
154	A	166	LEU	0	-0.020	-0.009	46.969	0.000	0.000	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.873	-0.931	48.733	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	168	HIS	0	-0.053	-0.026	50.771	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	HIS	0	-0.038	-0.026	50.682	0.002	0.002	0.000	0.000	0.000	0.000
158	A	170	HIS	0	-0.022	-0.004	55.709	0.000	0.000	0.000	0.000	0.000	0.000

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