FMO DATABASE

FMODB ID: 52Z4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-680744.749887
FMO2-HF: Nuclear repulsion	633996.666801
FMO2-HF: Total energy	-46748.083086
FMO2-MP2: Total energy	-46885.722814

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.
-9.311	-2.949	1.609	-3.031	-4.936	0.014

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 : 0.059 / q_NPA : 0.021

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	0.068	0.023	3.418	-0.488	1.409	-0.001	-0.926	-0.968	0.003
4	V	8	ARG	1	0.953	0.988	2.341	-8.265	-5.331	1.547	-1.559	-2.922	0.011
5	V	9	GLN	0	0.053	0.025	3.022	-2.055	-0.652	0.065	-0.536	-0.931	0.000
6	V	10	LEU	0	0.000	0.008	5.237	0.835	0.952	-0.001	-0.007	-0.108	0.000
7	V	11	VAL	0	0.021	0.026	7.669	0.278	0.278	0.000	0.000	0.000	0.000
8	V	12	GLN	0	0.001	-0.009	5.054	-0.753	-0.742	-0.001	-0.003	-0.007	0.000
9	V	13	ARG	1	0.923	0.983	8.955	1.084	1.084	0.000	0.000	0.000	0.000
10	V	14	THR	0	-0.010	-0.019	11.073	0.128	0.128	0.000	0.000	0.000	0.000
11	V	15	ASN	0	0.013	0.001	11.770	0.064	0.064	0.000	0.000	0.000	0.000
12	V	16	THR	0	-0.021	-0.016	12.378	0.045	0.045	0.000	0.000	0.000	0.000
13	V	17	LEU	0	0.009	0.021	14.762	0.053	0.053	0.000	0.000	0.000	0.000
14	V	18	ASN	0	0.007	0.013	16.760	0.007	0.007	0.000	0.000	0.000	0.000
15	V	19	SER	0	0.026	0.017	17.389	0.021	0.021	0.000	0.000	0.000	0.000
16	V	20	SER	0	-0.030	-0.024	19.144	0.021	0.021	0.000	0.000	0.000	0.000
17	V	21	ILE	0	0.024	0.004	20.888	0.019	0.019	0.000	0.000	0.000	0.000
18	V	22	ASP	-1	-0.882	-0.932	20.802	-0.093	-0.093	0.000	0.000	0.000	0.000
19	V	23	ASN	0	-0.042	-0.039	21.911	0.028	0.028	0.000	0.000	0.000	0.000
20	V	24	ALA	0	-0.001	0.024	25.016	0.012	0.012	0.000	0.000	0.000	0.000
21	V	25	THR	0	-0.016	-0.040	26.426	0.015	0.015	0.000	0.000	0.000	0.000
22	V	26	LEU	0	0.030	0.026	27.431	0.010	0.010	0.000	0.000	0.000	0.000
23	V	27	THR	0	-0.026	-0.017	28.547	0.010	0.010	0.000	0.000	0.000	0.000
24	V	28	ILE	0	-0.044	-0.027	30.952	0.006	0.006	0.000	0.000	0.000	0.000
25	V	29	LEU	0	-0.013	-0.011	31.435	0.006	0.006	0.000	0.000	0.000	0.000
26	V	30	SER	0	-0.022	-0.020	32.372	0.008	0.008	0.000	0.000	0.000	0.000
27	V	31	ARG	1	0.865	0.925	32.800	0.059	0.059	0.000	0.000	0.000	0.000
28	V	32	PHE	0	0.010	-0.005	36.730	0.002	0.002	0.000	0.000	0.000	0.000
29	V	33	GLN	0	-0.072	-0.043	38.281	0.003	0.003	0.000	0.000	0.000	0.000
30	V	34	ASP	-1	-0.807	-0.896	37.141	-0.037	-0.037	0.000	0.000	0.000	0.000
31	V	35	ILE	0	-0.044	-0.030	40.493	0.002	0.002	0.000	0.000	0.000	0.000
32	V	36	LEU	0	-0.046	-0.018	42.463	0.002	0.002	0.000	0.000	0.000	0.000
33	V	37	ASP	-1	-0.855	-0.917	42.277	-0.018	-0.018	0.000	0.000	0.000	0.000
34	V	38	ILE	0	-0.065	-0.033	42.781	0.002	0.002	0.000	0.000	0.000	0.000
35	V	39	ALA	0	-0.044	-0.016	46.460	0.001	0.001	0.000	0.000	0.000	0.000
36	V	40	ILE	0	-0.014	0.007	48.817	0.001	0.001	0.000	0.000	0.000	0.000
37	V	41	ASN	0	0.008	-0.018	51.441	-0.001	-0.001	0.000	0.000	0.000	0.000
38	V	42	GLU	-1	-0.952	-0.974	54.070	-0.013	-0.013	0.000	0.000	0.000	0.000
39	V	43	GLY	0	-0.013	-0.006	56.238	0.001	0.001	0.000	0.000	0.000	0.000
40	V	44	LYS	1	0.799	0.907	49.263	0.022	0.022	0.000	0.000	0.000	0.000
41	V	45	ASP	-1	-0.786	-0.904	56.022	-0.017	-0.017	0.000	0.000	0.000	0.000
42	V	46	LYS	1	0.923	0.979	55.583	0.018	0.018	0.000	0.000	0.000	0.000
43	V	47	TYR	0	-0.019	-0.028	54.955	-0.002	-0.002	0.000	0.000	0.000	0.000
44	V	48	THR	0	-0.050	-0.037	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
45	V	49	VAL	0	0.070	0.036	50.850	-0.001	-0.001	0.000	0.000	0.000	0.000
46	V	50	ALA	0	-0.030	-0.008	50.711	-0.002	-0.002	0.000	0.000	0.000	0.000
47	V	51	PRO	0	-0.018	-0.014	46.926	-0.003	-0.003	0.000	0.000	0.000	0.000
48	V	52	GLU	-1	-0.824	-0.900	46.199	-0.025	-0.025	0.000	0.000	0.000	0.000
49	V	53	VAL	0	0.004	0.008	46.417	-0.002	-0.002	0.000	0.000	0.000	0.000
50	V	54	TYR	0	0.020	0.012	40.342	-0.002	-0.002	0.000	0.000	0.000	0.000
51	V	55	GLN	0	-0.001	-0.004	42.219	-0.004	-0.004	0.000	0.000	0.000	0.000
52	V	56	ILE	0	0.025	0.016	41.756	-0.004	-0.004	0.000	0.000	0.000	0.000
53	V	57	GLU	-1	-0.931	-0.952	42.416	-0.060	-0.060	0.000	0.000	0.000	0.000
54	V	58	CYS	0	-0.020	-0.008	38.679	-0.007	-0.007	0.000	0.000	0.000	0.000
55	V	59	HIS	0	0.058	0.033	37.770	-0.011	-0.011	0.000	0.000	0.000	0.000
56	V	60	THR	0	-0.028	-0.029	37.618	-0.005	-0.005	0.000	0.000	0.000	0.000
57	V	61	VAL	0	0.005	0.001	36.274	-0.007	-0.007	0.000	0.000	0.000	0.000
58	V	62	SER	0	-0.052	-0.039	33.945	-0.009	-0.009	0.000	0.000	0.000	0.000
59	V	63	MET	0	-0.034	0.000	33.152	-0.007	-0.007	0.000	0.000	0.000	0.000
60	V	64	VAL	0	0.007	0.009	33.713	-0.008	-0.008	0.000	0.000	0.000	0.000
61	V	65	ARG	1	0.944	0.960	28.649	0.130	0.130	0.000	0.000	0.000	0.000
62	V	66	ALA	0	-0.029	0.017	29.217	-0.015	-0.015	0.000	0.000	0.000	0.000
63	V	67	VAL	0	0.019	-0.002	29.043	-0.012	-0.012	0.000	0.000	0.000	0.000
64	V	68	GLU	-1	-0.882	-0.946	29.968	-0.149	-0.149	0.000	0.000	0.000	0.000
65	V	69	GLN	0	-0.053	-0.038	25.387	-0.025	-0.025	0.000	0.000	0.000	0.000
66	V	70	LEU	0	0.019	0.021	25.145	-0.024	-0.024	0.000	0.000	0.000	0.000
67	V	71	LEU	0	-0.006	0.000	26.091	-0.017	-0.017	0.000	0.000	0.000	0.000
68	V	72	ASP	-1	-0.835	-0.889	24.056	-0.299	-0.299	0.000	0.000	0.000	0.000
69	V	73	VAL	0	0.043	0.019	20.466	-0.036	-0.036	0.000	0.000	0.000	0.000
70	V	74	SER	0	-0.056	-0.048	21.873	-0.028	-0.028	0.000	0.000	0.000	0.000
71	V	75	ARG	1	0.848	0.920	20.865	0.332	0.332	0.000	0.000	0.000	0.000
72	V	76	GLN	0	0.002	0.000	17.570	-0.001	-0.001	0.000	0.000	0.000	0.000
73	V	77	ILE	0	0.016	0.017	19.302	-0.046	-0.046	0.000	0.000	0.000	0.000
74	V	78	LYS	1	0.899	0.942	20.379	0.221	0.221	0.000	0.000	0.000	0.000
75	V	79	SER	0	-0.039	-0.024	19.650	-0.012	-0.012	0.000	0.000	0.000	0.000
76	V	80	TYR	0	0.005	-0.018	13.715	-0.035	-0.035	0.000	0.000	0.000	0.000
77	V	81	TRP	0	-0.041	-0.018	17.841	-0.046	-0.046	0.000	0.000	0.000	0.000
78	V	82	LEU	0	-0.015	-0.004	20.330	0.039	0.039	0.000	0.000	0.000	0.000
79	V	83	THR	0	-0.030	-0.007	15.687	0.003	0.003	0.000	0.000	0.000	0.000
80	V	84	ASN	0	-0.058	-0.013	16.168	-0.074	-0.074	0.000	0.000	0.000	0.000
81	V	85	SER	0	0.007	0.005	16.700	0.027	0.027	0.000	0.000	0.000	0.000
82	V	86	LEU	0	0.019	0.004	18.533	0.017	0.017	0.000	0.000	0.000	0.000
83	V	87	SER	0	0.010	-0.004	21.614	-0.015	-0.015	0.000	0.000	0.000	0.000
84	V	88	THR	0	-0.042	-0.021	23.403	0.011	0.011	0.000	0.000	0.000	0.000
85	V	89	SER	0	0.000	0.009	26.001	-0.018	-0.018	0.000	0.000	0.000	0.000
86	V	90	PHE	0	-0.014	0.002	27.946	0.005	0.005	0.000	0.000	0.000	0.000
87	V	91	PRO	0	0.030	0.015	30.871	0.003	0.003	0.000	0.000	0.000	0.000
88	V	92	THR	0	0.006	-0.015	34.327	-0.005	-0.005	0.000	0.000	0.000	0.000
89	V	93	VAL	0	-0.023	-0.019	37.416	0.003	0.003	0.000	0.000	0.000	0.000
90	V	94	ASP	-1	-0.877	-0.930	40.677	-0.106	-0.106	0.000	0.000	0.000	0.000
91	V	95	TYR	0	-0.012	-0.009	42.419	0.008	0.008	0.000	0.000	0.000	0.000
92	V	96	SER	0	-0.073	-0.042	45.647	0.000	0.000	0.000	0.000	0.000	0.000
93	V	97	GLU	-1	-0.941	-0.967	45.970	-0.076	-0.076	0.000	0.000	0.000	0.000
94	V	98	PRO	0	-0.004	0.016	45.537	0.004	0.004	0.000	0.000	0.000	0.000
95	V	99	ASP	-1	-0.746	-0.874	48.581	-0.057	-0.057	0.000	0.000	0.000	0.000
96	V	100	LEU	0	0.055	0.018	48.753	0.001	0.001	0.000	0.000	0.000	0.000
97	V	101	GLU	-1	-0.719	-0.849	51.196	-0.054	-0.054	0.000	0.000	0.000	0.000
98	V	102	LYS	1	0.801	0.903	54.460	0.061	0.061	0.000	0.000	0.000	0.000
99	V	103	VAL	0	0.019	0.040	50.135	0.001	0.001	0.000	0.000	0.000	0.000
100	V	104	LYS	1	0.850	0.912	52.144	0.057	0.057	0.000	0.000	0.000	0.000
101	V	105	ARG	1	0.896	0.939	55.148	0.053	0.053	0.000	0.000	0.000	0.000
102	V	106	THR	0	-0.036	-0.031	55.876	0.001	0.001	0.000	0.000	0.000	0.000
103	V	107	LEU	0	0.029	0.017	51.716	0.001	0.001	0.000	0.000	0.000	0.000
104	V	108	THR	0	-0.010	-0.027	56.417	0.002	0.002	0.000	0.000	0.000	0.000
105	V	109	LYS	1	0.957	0.984	59.304	0.047	0.047	0.000	0.000	0.000	0.000
106	V	110	LEU	0	-0.034	-0.021	57.137	0.001	0.001	0.000	0.000	0.000	0.000
107	V	111	GLN	0	-0.040	-0.021	57.936	-0.001	-0.001	0.000	0.000	0.000	0.000
108	V	112	ASN	0	-0.026	-0.019	60.334	0.002	0.002	0.000	0.000	0.000	0.000
109	V	113	HIS	0	0.008	0.011	63.579	0.002	0.002	0.000	0.000	0.000	0.000
110	V	114	LEU	0	-0.055	-0.035	65.460	0.000	0.000	0.000	0.000	0.000	0.000
111	V	115	LEU	0	-0.020	0.006	64.707	0.001	0.001	0.000	0.000	0.000	0.000
112	V	116	GLU	-1	-0.944	-0.968	68.610	-0.030	-0.030	0.000	0.000	0.000	0.000
113	V	117	VAL	0	-0.010	-0.009	66.336	0.000	0.000	0.000	0.000	0.000	0.000
114	V	118	SER	0	0.042	0.026	67.326	0.001	0.001	0.000	0.000	0.000	0.000
115	V	119	LEU	0	-0.027	-0.029	69.743	0.001	0.001	0.000	0.000	0.000	0.000
116	V	120	ILE	0	-0.086	-0.038	65.362	0.000	0.000	0.000	0.000	0.000	0.000
117	V	121	GLU	-1	-0.967	-0.965	67.704	-0.028	-0.028	0.000	0.000	0.000	0.000

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