FMO DATABASE

FMODB ID: 49R5N

Calculation Name: 4H63-V-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H63

Chain ID: V

ChEMBL ID:

UniProt ID: Q9P6Q0

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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-679037.23247
FMO2-HF: Nuclear repulsion	632289.658149
FMO2-HF: Total energy	-46747.574321
FMO2-MP2: Total energy	-46885.277124

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(V:5:SER)

Summations of interaction energy for fragment #1(V:5:SER)

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.
-10.639	-4.571	2.611	-3.227	-5.452	0.02

Interaction energy analysis for fragmet #1(V:5:SER)

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 : 0.011

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	V	7	GLN	0	0.059	0.022	3.019	-0.637	1.615	0.027	-1.096	-1.183	0.002
4	V	8	ARG	1	0.971	0.985	2.204	-9.773	-7.026	2.575	-1.852	-3.471	0.018
5	V	9	GLN	0	0.054	0.034	3.299	-1.203	-0.254	0.010	-0.271	-0.688	0.000
6	V	10	LEU	0	0.000	0.008	5.305	0.697	0.817	-0.001	-0.008	-0.110	0.000
7	V	11	VAL	0	-0.003	0.008	7.579	0.182	0.182	0.000	0.000	0.000	0.000
8	V	12	GLN	0	0.010	-0.009	5.552	-0.718	-0.718	0.000	0.000	0.000	0.000
9	V	13	ARG	1	0.943	0.996	9.109	0.831	0.831	0.000	0.000	0.000	0.000
10	V	14	THR	0	-0.008	-0.017	11.206	0.079	0.079	0.000	0.000	0.000	0.000
11	V	15	ASN	0	0.008	0.009	11.322	0.047	0.047	0.000	0.000	0.000	0.000
12	V	16	THR	0	-0.011	-0.017	12.476	0.020	0.020	0.000	0.000	0.000	0.000
13	V	17	LEU	0	-0.003	0.009	14.828	0.030	0.030	0.000	0.000	0.000	0.000
14	V	18	ASN	0	0.017	0.008	16.860	-0.005	-0.005	0.000	0.000	0.000	0.000
15	V	19	SER	0	0.038	0.031	17.438	0.009	0.009	0.000	0.000	0.000	0.000
16	V	20	SER	0	-0.039	-0.015	19.138	0.010	0.010	0.000	0.000	0.000	0.000
17	V	21	ILE	0	0.024	0.006	20.653	0.009	0.009	0.000	0.000	0.000	0.000
18	V	22	ASP	-1	-0.887	-0.939	21.354	-0.013	-0.013	0.000	0.000	0.000	0.000
19	V	23	ASN	0	-0.045	-0.042	21.970	0.020	0.020	0.000	0.000	0.000	0.000
20	V	24	ALA	0	0.001	0.022	25.161	0.008	0.008	0.000	0.000	0.000	0.000
21	V	25	THR	0	-0.004	-0.035	26.365	0.012	0.012	0.000	0.000	0.000	0.000
22	V	26	LEU	0	0.002	0.018	27.735	0.008	0.008	0.000	0.000	0.000	0.000
23	V	27	THR	0	-0.020	-0.017	28.776	0.006	0.006	0.000	0.000	0.000	0.000
24	V	28	ILE	0	-0.032	-0.011	30.758	0.004	0.004	0.000	0.000	0.000	0.000
25	V	29	LEU	0	0.007	0.001	31.852	0.004	0.004	0.000	0.000	0.000	0.000
26	V	30	SER	0	-0.035	-0.031	32.516	0.006	0.006	0.000	0.000	0.000	0.000
27	V	31	ARG	1	0.873	0.922	32.540	0.033	0.033	0.000	0.000	0.000	0.000
28	V	32	PHE	0	0.009	-0.005	36.731	0.001	0.001	0.000	0.000	0.000	0.000
29	V	33	GLN	0	-0.075	-0.042	38.311	0.003	0.003	0.000	0.000	0.000	0.000
30	V	34	ASP	-1	-0.795	-0.892	37.284	-0.016	-0.016	0.000	0.000	0.000	0.000
31	V	35	ILE	0	-0.042	-0.027	40.527	0.001	0.001	0.000	0.000	0.000	0.000
32	V	36	LEU	0	-0.038	-0.018	42.650	0.001	0.001	0.000	0.000	0.000	0.000
33	V	37	ASP	-1	-0.881	-0.928	42.125	0.001	0.001	0.000	0.000	0.000	0.000
34	V	38	ILE	0	-0.077	-0.042	42.945	0.001	0.001	0.000	0.000	0.000	0.000
35	V	39	ALA	0	-0.042	-0.012	46.756	0.000	0.000	0.000	0.000	0.000	0.000
36	V	40	ILE	0	-0.020	0.006	48.806	0.000	0.000	0.000	0.000	0.000	0.000
37	V	41	ASN	0	0.018	0.002	51.645	-0.002	-0.002	0.000	0.000	0.000	0.000
38	V	42	GLU	-1	-0.950	-0.986	54.296	-0.003	-0.003	0.000	0.000	0.000	0.000
39	V	43	GLY	0	0.010	0.006	56.768	0.001	0.001	0.000	0.000	0.000	0.000
40	V	44	LYS	1	0.772	0.882	49.730	0.009	0.009	0.000	0.000	0.000	0.000
41	V	45	ASP	-1	-0.795	-0.910	56.348	-0.009	-0.009	0.000	0.000	0.000	0.000
42	V	46	LYS	1	0.961	1.001	55.848	0.013	0.013	0.000	0.000	0.000	0.000
43	V	47	TYR	0	-0.037	-0.037	55.269	-0.002	-0.002	0.000	0.000	0.000	0.000
44	V	48	THR	0	-0.045	-0.033	52.314	0.000	0.000	0.000	0.000	0.000	0.000
45	V	49	VAL	0	0.052	0.032	51.160	-0.001	-0.001	0.000	0.000	0.000	0.000
46	V	50	ALA	0	-0.002	-0.003	50.976	-0.002	-0.002	0.000	0.000	0.000	0.000
47	V	51	PRO	0	-0.020	-0.016	47.451	-0.003	-0.003	0.000	0.000	0.000	0.000
48	V	52	GLU	-1	-0.811	-0.888	46.619	-0.013	-0.013	0.000	0.000	0.000	0.000
49	V	53	VAL	0	-0.005	0.006	46.675	-0.002	-0.002	0.000	0.000	0.000	0.000
50	V	54	TYR	0	0.014	0.011	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
51	V	55	GLN	0	-0.020	-0.007	42.529	-0.003	-0.003	0.000	0.000	0.000	0.000
52	V	56	ILE	0	0.033	0.010	42.050	-0.003	-0.003	0.000	0.000	0.000	0.000
53	V	57	GLU	-1	-0.931	-0.953	42.932	-0.050	-0.050	0.000	0.000	0.000	0.000
54	V	58	CYS	0	-0.040	-0.031	39.180	-0.007	-0.007	0.000	0.000	0.000	0.000
55	V	59	HIS	0	0.054	0.023	38.119	-0.009	-0.009	0.000	0.000	0.000	0.000
56	V	60	THR	0	-0.022	-0.022	37.774	-0.004	-0.004	0.000	0.000	0.000	0.000
57	V	61	VAL	0	0.005	0.008	36.702	-0.006	-0.006	0.000	0.000	0.000	0.000
58	V	62	SER	0	-0.068	-0.042	34.073	-0.008	-0.008	0.000	0.000	0.000	0.000
59	V	63	MET	0	-0.041	-0.002	33.373	-0.005	-0.005	0.000	0.000	0.000	0.000
60	V	64	VAL	0	0.023	0.022	33.979	-0.005	-0.005	0.000	0.000	0.000	0.000
61	V	65	ARG	1	1.005	0.998	28.472	0.113	0.113	0.000	0.000	0.000	0.000
62	V	66	ALA	0	-0.045	-0.006	29.473	-0.014	-0.014	0.000	0.000	0.000	0.000
63	V	67	VAL	0	0.028	0.005	29.205	-0.008	-0.008	0.000	0.000	0.000	0.000
64	V	68	GLU	-1	-0.928	-0.977	30.023	-0.130	-0.130	0.000	0.000	0.000	0.000
65	V	69	GLN	0	-0.030	-0.024	25.928	-0.020	-0.020	0.000	0.000	0.000	0.000
66	V	70	LEU	0	0.004	0.011	25.306	-0.022	-0.022	0.000	0.000	0.000	0.000
67	V	71	LEU	0	-0.037	-0.015	26.024	-0.016	-0.016	0.000	0.000	0.000	0.000
68	V	72	ASP	-1	-0.857	-0.923	23.965	-0.253	-0.253	0.000	0.000	0.000	0.000
69	V	73	VAL	0	-0.002	0.011	20.517	-0.037	-0.037	0.000	0.000	0.000	0.000
70	V	74	SER	0	-0.059	-0.036	21.755	-0.029	-0.029	0.000	0.000	0.000	0.000
71	V	75	ARG	1	0.895	0.947	21.383	0.309	0.309	0.000	0.000	0.000	0.000
72	V	76	GLN	0	-0.009	0.000	18.092	-0.004	-0.004	0.000	0.000	0.000	0.000
73	V	77	ILE	0	0.043	0.030	19.169	-0.043	-0.043	0.000	0.000	0.000	0.000
74	V	78	LYS	1	0.958	0.980	20.322	0.195	0.195	0.000	0.000	0.000	0.000
75	V	79	SER	0	-0.036	-0.029	20.187	-0.013	-0.013	0.000	0.000	0.000	0.000
76	V	80	TYR	0	-0.024	-0.033	14.013	-0.030	-0.030	0.000	0.000	0.000	0.000
77	V	81	TRP	0	-0.028	-0.016	18.104	-0.045	-0.045	0.000	0.000	0.000	0.000
78	V	82	LEU	0	-0.020	0.001	20.670	0.024	0.024	0.000	0.000	0.000	0.000
79	V	83	THR	0	-0.036	-0.003	15.980	-0.008	-0.008	0.000	0.000	0.000	0.000
80	V	84	ASN	0	-0.062	-0.022	16.831	-0.052	-0.052	0.000	0.000	0.000	0.000
81	V	85	SER	0	0.006	0.003	17.185	0.023	0.023	0.000	0.000	0.000	0.000
82	V	86	LEU	0	0.013	0.004	18.929	0.020	0.020	0.000	0.000	0.000	0.000
83	V	87	SER	0	-0.005	-0.006	22.057	-0.016	-0.016	0.000	0.000	0.000	0.000
84	V	88	THR	0	-0.001	-0.001	23.519	0.003	0.003	0.000	0.000	0.000	0.000
85	V	89	SER	0	-0.006	0.004	26.521	-0.016	-0.016	0.000	0.000	0.000	0.000
86	V	90	PHE	0	-0.020	-0.012	28.333	0.009	0.009	0.000	0.000	0.000	0.000
87	V	91	PRO	0	0.016	0.018	31.506	0.003	0.003	0.000	0.000	0.000	0.000
88	V	92	THR	0	0.014	-0.011	34.932	-0.005	-0.005	0.000	0.000	0.000	0.000
89	V	93	VAL	0	-0.022	-0.018	38.041	0.004	0.004	0.000	0.000	0.000	0.000
90	V	94	ASP	-1	-0.921	-0.949	40.904	-0.110	-0.110	0.000	0.000	0.000	0.000
91	V	95	TYR	0	0.001	-0.004	42.718	0.007	0.007	0.000	0.000	0.000	0.000
92	V	96	SER	0	-0.110	-0.048	45.906	0.000	0.000	0.000	0.000	0.000	0.000
93	V	97	GLU	-1	-0.874	-0.942	45.766	-0.084	-0.084	0.000	0.000	0.000	0.000
94	V	98	PRO	0	-0.022	-0.003	45.556	0.004	0.004	0.000	0.000	0.000	0.000
95	V	99	ASP	-1	-0.800	-0.881	48.648	-0.062	-0.062	0.000	0.000	0.000	0.000
96	V	100	LEU	0	0.046	0.004	49.044	0.000	0.000	0.000	0.000	0.000	0.000
97	V	101	GLU	-1	-0.755	-0.882	51.602	-0.060	-0.060	0.000	0.000	0.000	0.000
98	V	102	LYS	1	0.792	0.876	54.665	0.066	0.066	0.000	0.000	0.000	0.000
99	V	103	VAL	0	0.035	0.033	50.709	0.002	0.002	0.000	0.000	0.000	0.000
100	V	104	LYS	1	0.868	0.925	52.531	0.063	0.063	0.000	0.000	0.000	0.000
101	V	105	ARG	1	0.950	0.986	55.428	0.057	0.057	0.000	0.000	0.000	0.000
102	V	106	THR	0	-0.024	-0.020	56.465	0.001	0.001	0.000	0.000	0.000	0.000
103	V	107	LEU	0	0.032	0.022	52.059	0.001	0.001	0.000	0.000	0.000	0.000
104	V	108	THR	0	-0.001	-0.010	56.733	0.001	0.001	0.000	0.000	0.000	0.000
105	V	109	LYS	1	0.935	0.965	59.614	0.052	0.052	0.000	0.000	0.000	0.000
106	V	110	LEU	0	-0.032	-0.019	57.650	0.001	0.001	0.000	0.000	0.000	0.000
107	V	111	GLN	0	-0.030	-0.010	58.111	-0.001	-0.001	0.000	0.000	0.000	0.000
108	V	112	ASN	0	-0.014	-0.008	60.580	0.001	0.001	0.000	0.000	0.000	0.000
109	V	113	HIS	0	0.008	0.007	63.805	0.002	0.002	0.000	0.000	0.000	0.000
110	V	114	LEU	0	-0.040	-0.026	65.638	0.000	0.000	0.000	0.000	0.000	0.000
111	V	115	LEU	0	-0.035	-0.003	65.096	0.001	0.001	0.000	0.000	0.000	0.000
112	V	116	GLU	-1	-0.941	-0.960	69.011	-0.035	-0.035	0.000	0.000	0.000	0.000
113	V	117	VAL	0	-0.045	-0.031	66.834	0.000	0.000	0.000	0.000	0.000	0.000
114	V	118	SER	0	0.034	0.005	67.302	0.001	0.001	0.000	0.000	0.000	0.000
115	V	119	LEU	0	0.015	0.014	69.983	0.001	0.001	0.000	0.000	0.000	0.000
116	V	120	ILE	0	-0.090	-0.050	65.445	0.000	0.000	0.000	0.000	0.000	0.000
117	V	121	GLU	-1	-0.960	-0.961	67.693	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(V:5:SER)