FMO DATABASE

FMODB ID: 3J73L

Calculation Name: 3Q63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q63

Chain ID: A

ChEMBL ID:

UniProt ID: Q98IT8

Base Structure: X-ray

Registration Date: 2023-09-21

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1227757.736837
FMO2-HF: Nuclear repulsion	1174573.921104
FMO2-HF: Total energy	-53183.815733
FMO2-MP2: Total energy	-53340.203876

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-32.256	-26.569	17.873	-9.551	-14.008	-0.087

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.958

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	11	VAL	0	-0.086	-0.032	3.866	-8.940	-6.554	-0.012	-1.238	-1.136	0.004
4	A	12	VAL	0	0.046	0.020	6.156	2.175	2.175	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.061	-0.027	9.653	-0.965	-0.965	0.000	0.000	0.000	0.000
6	A	14	GLU	-1	-0.872	-0.933	12.921	-18.656	-18.656	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.789	0.870	16.086	15.086	15.086	0.000	0.000	0.000	0.000
8	A	16	GLN	0	0.014	0.013	19.520	0.062	0.062	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.044	0.029	21.533	0.260	0.260	0.000	0.000	0.000	0.000
10	A	18	SER	0	0.008	0.003	25.127	0.189	0.189	0.000	0.000	0.000	0.000
11	A	19	HIS	0	0.060	0.022	28.321	0.590	0.590	0.000	0.000	0.000	0.000
12	A	20	PRO	0	0.011	0.026	28.620	-0.335	-0.335	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.065	0.040	27.131	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.820	-0.914	28.235	-10.015	-10.015	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.701	0.854	30.539	10.090	10.090	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.049	0.029	22.750	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	25	TRP	0	0.060	0.019	23.197	-0.331	-0.331	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.870	0.941	26.461	9.237	9.237	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.067	0.029	25.948	0.012	0.012	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.024	0.009	20.585	-0.258	-0.258	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.034	-0.045	23.247	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.029	-0.023	25.946	0.348	0.348	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.030	0.019	26.535	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	32	HIS	0	0.066	0.035	27.151	-0.415	-0.415	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.025	0.018	27.773	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.011	-0.006	22.047	-0.319	-0.319	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.842	-0.903	23.695	-10.893	-10.893	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.916	-0.943	25.567	-10.435	-10.435	0.000	0.000	0.000	0.000
29	A	37	TRP	0	-0.056	-0.030	18.468	-0.660	-0.660	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.045	-0.019	17.640	-0.811	-0.811	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.006	0.004	18.465	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.878	0.935	23.054	10.247	10.247	0.000	0.000	0.000	0.000
33	A	41	ASN	0	-0.040	-0.024	22.947	-0.360	-0.360	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.801	-0.903	24.688	-10.848	-10.848	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.003	0.023	21.768	0.093	0.093	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.879	0.924	24.918	10.475	10.475	0.000	0.000	0.000	0.000
37	A	45	PRO	0	0.012	0.018	25.328	-0.351	-0.351	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.031	-0.032	25.884	0.322	0.322	0.000	0.000	0.000	0.000
39	A	47	VAL	0	0.013	-0.002	22.295	-0.212	-0.212	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.010	0.013	22.802	0.443	0.443	0.000	0.000	0.000	0.000
41	A	49	HIS	0	-0.014	0.011	24.094	0.413	0.413	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.811	0.865	21.430	11.466	11.466	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.031	-0.011	19.743	0.365	0.365	0.000	0.000	0.000	0.000
44	A	52	ASN	0	-0.015	-0.024	21.000	-0.131	-0.131	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.029	-0.018	17.483	0.230	0.230	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.035	-0.033	20.013	-0.195	-0.195	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.031	-0.004	21.934	0.074	0.074	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.900	-0.948	23.701	-10.824	-10.824	0.000	0.000	0.000	0.000
49	A	57	TRP	0	-0.048	-0.017	19.503	0.200	0.200	0.000	0.000	0.000	0.000
50	A	58	GLY	0	-0.001	-0.004	25.262	0.091	0.091	0.000	0.000	0.000	0.000
51	A	59	GLY	0	-0.044	-0.007	20.908	-0.205	-0.205	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.000	-0.015	19.926	0.293	0.293	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.022	-0.001	14.294	-0.851	-0.851	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.858	-0.923	17.039	-13.302	-13.302	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.081	-0.038	16.391	-1.173	-1.173	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.807	-0.874	17.839	-12.295	-12.295	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.032	-0.007	18.182	-0.854	-0.854	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.004	0.004	14.522	0.458	0.458	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.012	-0.016	18.869	0.431	0.431	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.006	-0.008	20.599	-0.331	-0.331	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.817	-0.874	23.163	-11.511	-11.511	0.000	0.000	0.000	0.000
62	A	70	PRO	0	0.018	-0.003	24.844	-0.245	-0.245	0.000	0.000	0.000	0.000
63	A	71	ASN	0	-0.054	-0.042	26.793	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.837	0.921	24.266	11.013	11.013	0.000	0.000	0.000	0.000
65	A	73	THR	0	0.015	-0.007	18.785	-0.859	-0.859	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.021	-0.005	19.464	0.629	0.629	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.035	-0.026	14.720	-0.871	-0.871	0.000	0.000	0.000	0.000
68	A	76	TYR	0	0.066	0.015	15.635	0.791	0.791	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.009	0.014	13.496	-1.273	-1.273	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.046	0.013	11.544	0.792	0.792	0.000	0.000	0.000	0.000
71	A	79	ASN	0	-0.028	-0.011	11.728	-3.010	-3.010	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.042	0.023	13.431	0.686	0.686	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.010	0.022	14.469	-0.710	-0.710	0.000	0.000	0.000	0.000
74	A	82	HIS	0	0.006	-0.006	15.693	0.637	0.637	0.000	0.000	0.000	0.000
75	A	83	GLN	0	0.002	0.004	16.817	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.846	-0.926	15.246	-17.938	-17.938	0.000	0.000	0.000	0.000
77	A	85	PRO	0	0.024	0.002	12.121	-0.775	-0.775	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.004	-0.005	10.747	-1.804	-1.804	0.000	0.000	0.000	0.000
79	A	87	PHE	0	-0.074	-0.051	10.829	-1.580	-1.580	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.768	-0.835	12.606	-17.803	-17.803	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.050	-0.018	7.404	-1.399	-1.399	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.808	0.878	8.685	20.417	20.417	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.046	-0.038	7.742	-3.050	-3.050	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.038	0.024	8.896	2.205	2.205	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.018	0.009	9.944	-2.417	-2.417	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.008	-0.017	12.622	1.598	1.598	0.000	0.000	0.000	0.000
87	A	95	PHE	0	0.010	0.014	14.315	-1.081	-1.081	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.001	-0.013	17.141	0.129	0.129	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.021	0.005	19.135	-0.254	-0.254	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.022	0.004	21.812	0.309	0.309	0.000	0.000	0.000	0.000
91	A	99	PRO	0	-0.005	-0.008	24.273	0.025	0.025	0.000	0.000	0.000	0.000
92	A	100	THR	0	-0.007	0.000	26.148	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	101	PRO	0	-0.003	-0.021	29.326	0.171	0.171	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.003	0.004	28.413	0.300	0.300	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.013	0.007	29.385	0.010	0.010	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.080	-0.052	24.089	0.132	0.132	0.000	0.000	0.000	0.000
97	A	105	HIS	0	-0.012	-0.002	18.462	0.406	0.406	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.017	-0.003	18.720	0.083	0.083	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.852	0.916	12.966	19.333	19.333	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.036	-0.005	11.869	0.116	0.116	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.848	-0.914	9.845	-24.982	-24.982	0.000	0.000	0.000	0.000
102	A	110	GLN	0	0.055	0.010	7.737	1.200	1.200	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.017	-0.028	5.074	-4.034	-4.034	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.029	0.007	3.832	4.698	4.937	-0.001	-0.056	-0.181	0.000
105	A	113	PHE	0	-0.026	-0.008	2.208	-0.787	0.281	1.002	-0.551	-1.519	0.000
106	A	114	ARG	1	0.895	0.959	1.948	6.417	6.882	6.879	-3.871	-3.473	-0.049
107	A	115	PRO	0	-0.005	-0.014	4.054	-2.287	-1.863	0.001	-0.047	-0.378	0.000
108	A	116	ASP	-1	-0.812	-0.900	4.837	-27.181	-27.183	-0.001	-0.008	0.011	0.000
109	A	117	GLN	0	-0.006	-0.005	6.026	-0.547	-0.547	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.949	0.962	4.833	38.371	38.371	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.965	0.985	6.446	20.647	20.647	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.066	0.042	7.640	1.247	1.247	0.000	0.000	0.000	0.000
113	A	121	TYR	0	-0.015	0.010	1.948	-22.183	-21.076	10.005	-3.780	-7.332	-0.042
114	A	122	GLY	0	-0.013	-0.013	5.861	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.004	-0.007	8.528	1.890	1.890	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.060	0.038	7.735	1.571	1.571	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.854	0.912	5.230	33.984	33.984	0.000	0.000	0.000	0.000
118	A	126	MET	0	0.007	0.018	8.926	1.395	1.395	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.028	0.015	12.311	1.470	1.470	0.000	0.000	0.000	0.000
120	A	128	TRP	0	0.030	0.000	10.523	1.733	1.733	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.023	-0.016	12.564	1.146	1.146	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.014	0.009	15.601	1.480	1.480	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.003	0.003	15.000	0.726	0.726	0.000	0.000	0.000	0.000
124	A	132	PHE	0	0.006	-0.016	15.582	0.599	0.599	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.844	-0.892	19.489	-13.053	-13.053	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.820	0.899	21.737	13.570	13.570	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.005	0.001	21.056	0.585	0.585	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.830	-0.924	23.022	-12.965	-12.965	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.018	-0.009	25.233	0.754	0.754	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.032	0.003	26.687	0.445	0.445	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.098	-0.043	25.889	0.422	0.422	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.912	-0.946	29.496	-9.765	-9.765	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)