FMO DATABASE

FMODB ID: K97J3

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	OptH
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	-678911.308457
FMO2-HF: Nuclear repulsion	632164.32302
FMO2-HF: Total energy	-46746.985437
FMO2-MP2: Total energy	-46884.732749

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.
-11.917	-5.041	2.988	-3.842	-6.022	0.024

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 : 0.066 / q_NPA : 0.025

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	0.057	0.019	3.180	-0.838	1.599	0.011	-1.192	-1.256	0.003
4	V	8	ARG	1	0.976	0.987	2.571	-9.545	-6.285	2.960	-2.252	-3.968	0.022
5	V	9	GLN	0	0.050	0.030	3.410	-1.804	-0.625	0.017	-0.398	-0.798	-0.001
6	V	10	LEU	0	-0.017	0.001	5.558	0.308	0.308	0.000	0.000	0.000	0.000
7	V	11	VAL	0	-0.004	0.007	7.311	0.040	0.040	0.000	0.000	0.000	0.000
8	V	12	GLN	0	0.010	-0.011	6.266	-0.266	-0.266	0.000	0.000	0.000	0.000
9	V	13	ARG	1	0.966	1.003	9.231	0.338	0.338	0.000	0.000	0.000	0.000
10	V	14	THR	0	-0.019	-0.010	11.435	0.014	0.014	0.000	0.000	0.000	0.000
11	V	15	ASN	0	0.009	0.001	11.201	-0.023	-0.023	0.000	0.000	0.000	0.000
12	V	16	THR	0	-0.021	-0.017	12.606	-0.010	-0.010	0.000	0.000	0.000	0.000
13	V	17	LEU	0	0.015	0.019	14.983	-0.002	-0.002	0.000	0.000	0.000	0.000
14	V	18	ASN	0	0.022	0.009	17.000	-0.008	-0.008	0.000	0.000	0.000	0.000
15	V	19	SER	0	0.007	0.013	17.569	0.006	0.006	0.000	0.000	0.000	0.000
16	V	20	SER	0	-0.048	-0.028	19.283	-0.004	-0.004	0.000	0.000	0.000	0.000
17	V	21	ILE	0	0.016	0.006	20.405	-0.002	-0.002	0.000	0.000	0.000	0.000
18	V	22	ASP	-1	-0.893	-0.942	21.867	0.012	0.012	0.000	0.000	0.000	0.000
19	V	23	ASN	0	-0.013	-0.020	22.234	0.002	0.002	0.000	0.000	0.000	0.000
20	V	24	ALA	0	0.009	0.031	25.307	0.001	0.001	0.000	0.000	0.000	0.000
21	V	25	THR	0	-0.013	-0.032	26.484	0.001	0.001	0.000	0.000	0.000	0.000
22	V	26	LEU	0	-0.004	0.015	28.020	0.000	0.000	0.000	0.000	0.000	0.000
23	V	27	THR	0	-0.034	-0.032	28.852	0.001	0.001	0.000	0.000	0.000	0.000
24	V	28	ILE	0	-0.033	-0.009	30.705	0.000	0.000	0.000	0.000	0.000	0.000
25	V	29	LEU	0	0.008	0.000	32.106	0.000	0.000	0.000	0.000	0.000	0.000
26	V	30	SER	0	-0.023	-0.029	32.750	0.002	0.002	0.000	0.000	0.000	0.000
27	V	31	ARG	1	0.890	0.954	32.720	-0.020	-0.020	0.000	0.000	0.000	0.000
28	V	32	PHE	0	0.005	-0.006	36.844	-0.001	-0.001	0.000	0.000	0.000	0.000
29	V	33	GLN	0	-0.023	-0.005	38.351	-0.002	-0.002	0.000	0.000	0.000	0.000
30	V	34	ASP	-1	-0.814	-0.920	37.415	0.017	0.017	0.000	0.000	0.000	0.000
31	V	35	ILE	0	-0.052	-0.027	40.510	0.000	0.000	0.000	0.000	0.000	0.000
32	V	36	LEU	0	-0.032	-0.021	42.902	0.000	0.000	0.000	0.000	0.000	0.000
33	V	37	ASP	-1	-0.930	-0.957	42.215	0.011	0.011	0.000	0.000	0.000	0.000
34	V	38	ILE	0	-0.077	-0.044	42.894	0.000	0.000	0.000	0.000	0.000	0.000
35	V	39	ALA	0	-0.034	-0.006	46.840	0.000	0.000	0.000	0.000	0.000	0.000
36	V	40	ILE	0	-0.024	0.005	48.908	-0.001	-0.001	0.000	0.000	0.000	0.000
37	V	41	ASN	0	0.049	0.024	51.726	0.001	0.001	0.000	0.000	0.000	0.000
38	V	42	GLU	-1	-0.962	-0.994	54.384	0.006	0.006	0.000	0.000	0.000	0.000
39	V	43	GLY	0	0.023	0.013	56.830	0.000	0.000	0.000	0.000	0.000	0.000
40	V	44	LYS	1	0.750	0.867	50.032	-0.010	-0.010	0.000	0.000	0.000	0.000
41	V	45	ASP	-1	-0.814	-0.909	56.417	0.011	0.011	0.000	0.000	0.000	0.000
42	V	46	LYS	1	1.002	1.007	55.936	-0.009	-0.009	0.000	0.000	0.000	0.000
43	V	47	TYR	0	-0.065	-0.038	55.409	0.000	0.000	0.000	0.000	0.000	0.000
44	V	48	THR	0	-0.050	-0.041	52.394	0.001	0.001	0.000	0.000	0.000	0.000
45	V	49	VAL	0	0.071	0.037	51.247	0.000	0.000	0.000	0.000	0.000	0.000
46	V	50	ALA	0	-0.002	0.001	51.092	0.000	0.000	0.000	0.000	0.000	0.000
47	V	51	PRO	0	-0.024	-0.018	47.579	0.000	0.000	0.000	0.000	0.000	0.000
48	V	52	GLU	-1	-0.819	-0.897	46.736	0.011	0.011	0.000	0.000	0.000	0.000
49	V	53	VAL	0	-0.009	0.002	46.799	-0.001	-0.001	0.000	0.000	0.000	0.000
50	V	54	TYR	0	0.016	0.012	41.086	0.000	0.000	0.000	0.000	0.000	0.000
51	V	55	GLN	0	-0.026	-0.008	42.653	0.000	0.000	0.000	0.000	0.000	0.000
52	V	56	ILE	0	0.034	0.012	42.186	0.000	0.000	0.000	0.000	0.000	0.000
53	V	57	GLU	-1	-0.914	-0.945	43.087	0.004	0.004	0.000	0.000	0.000	0.000
54	V	58	CYS	0	-0.044	-0.026	39.736	-0.001	-0.001	0.000	0.000	0.000	0.000
55	V	59	HIS	0	0.054	0.037	38.266	0.000	0.000	0.000	0.000	0.000	0.000
56	V	60	THR	0	-0.039	-0.036	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
57	V	61	VAL	0	0.017	0.012	36.940	-0.002	-0.002	0.000	0.000	0.000	0.000
58	V	62	SER	0	-0.078	-0.062	34.213	0.000	0.000	0.000	0.000	0.000	0.000
59	V	63	MET	0	-0.042	-0.003	33.554	-0.001	-0.001	0.000	0.000	0.000	0.000
60	V	64	VAL	0	0.014	0.019	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
61	V	65	ARG	1	1.004	0.993	28.640	-0.009	-0.009	0.000	0.000	0.000	0.000
62	V	66	ALA	0	-0.032	0.002	29.670	-0.002	-0.002	0.000	0.000	0.000	0.000
63	V	67	VAL	0	0.036	0.003	29.409	-0.004	-0.004	0.000	0.000	0.000	0.000
64	V	68	GLU	-1	-0.940	-0.984	30.262	-0.019	-0.019	0.000	0.000	0.000	0.000
65	V	69	GLN	0	0.002	-0.001	26.206	-0.004	-0.004	0.000	0.000	0.000	0.000
66	V	70	LEU	0	-0.008	0.005	25.552	-0.007	-0.007	0.000	0.000	0.000	0.000
67	V	71	LEU	0	-0.035	-0.019	26.279	-0.010	-0.010	0.000	0.000	0.000	0.000
68	V	72	ASP	-1	-0.938	-0.959	24.368	-0.042	-0.042	0.000	0.000	0.000	0.000
69	V	73	VAL	0	0.006	0.009	21.022	-0.013	-0.013	0.000	0.000	0.000	0.000
70	V	74	SER	0	-0.033	-0.022	22.040	-0.017	-0.017	0.000	0.000	0.000	0.000
71	V	75	ARG	1	0.964	0.986	20.857	0.070	0.070	0.000	0.000	0.000	0.000
72	V	76	GLN	0	-0.034	-0.014	18.788	-0.012	-0.012	0.000	0.000	0.000	0.000
73	V	77	ILE	0	0.053	0.032	19.558	-0.024	-0.024	0.000	0.000	0.000	0.000
74	V	78	LYS	1	0.959	0.977	20.599	0.065	0.065	0.000	0.000	0.000	0.000
75	V	79	SER	0	-0.042	-0.025	19.942	-0.009	-0.009	0.000	0.000	0.000	0.000
76	V	80	TYR	0	-0.014	-0.031	13.589	-0.008	-0.008	0.000	0.000	0.000	0.000
77	V	81	TRP	0	-0.031	-0.020	18.058	-0.035	-0.035	0.000	0.000	0.000	0.000
78	V	82	LEU	0	-0.027	-0.006	20.692	0.006	0.006	0.000	0.000	0.000	0.000
79	V	83	THR	0	-0.032	-0.001	15.653	0.002	0.002	0.000	0.000	0.000	0.000
80	V	84	ASN	0	-0.057	-0.021	16.813	-0.019	-0.019	0.000	0.000	0.000	0.000
81	V	85	SER	0	0.004	0.005	17.176	0.013	0.013	0.000	0.000	0.000	0.000
82	V	86	LEU	0	0.019	0.008	18.922	-0.001	-0.001	0.000	0.000	0.000	0.000
83	V	87	SER	0	-0.004	-0.006	22.047	-0.007	-0.007	0.000	0.000	0.000	0.000
84	V	88	THR	0	-0.007	0.000	23.507	0.000	0.000	0.000	0.000	0.000	0.000
85	V	89	SER	0	-0.016	0.002	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000
86	V	90	PHE	0	-0.002	-0.005	28.325	0.001	0.001	0.000	0.000	0.000	0.000
87	V	91	PRO	0	0.010	0.012	31.499	0.002	0.002	0.000	0.000	0.000	0.000
88	V	92	THR	0	-0.014	-0.026	34.924	0.002	0.002	0.000	0.000	0.000	0.000
89	V	93	VAL	0	-0.002	-0.005	38.034	0.000	0.000	0.000	0.000	0.000	0.000
90	V	94	ASP	-1	-0.919	-0.944	40.904	-0.057	-0.057	0.000	0.000	0.000	0.000
91	V	95	TYR	0	0.007	-0.002	42.711	0.003	0.003	0.000	0.000	0.000	0.000
92	V	96	SER	0	-0.121	-0.057	45.898	0.002	0.002	0.000	0.000	0.000	0.000
93	V	97	GLU	-1	-0.868	-0.943	45.386	-0.047	-0.047	0.000	0.000	0.000	0.000
94	V	98	PRO	0	-0.033	-0.006	45.578	0.002	0.002	0.000	0.000	0.000	0.000
95	V	99	ASP	-1	-0.839	-0.929	48.641	-0.033	-0.033	0.000	0.000	0.000	0.000
96	V	100	LEU	0	0.028	-0.003	48.769	0.001	0.001	0.000	0.000	0.000	0.000
97	V	101	GLU	-1	-0.816	-0.934	51.595	-0.030	-0.030	0.000	0.000	0.000	0.000
98	V	102	LYS	1	0.847	0.936	54.579	0.033	0.033	0.000	0.000	0.000	0.000
99	V	103	VAL	0	0.031	0.021	50.700	0.001	0.001	0.000	0.000	0.000	0.000
100	V	104	LYS	1	0.941	0.976	52.568	0.033	0.033	0.000	0.000	0.000	0.000
101	V	105	ARG	1	0.960	0.994	55.424	0.028	0.028	0.000	0.000	0.000	0.000
102	V	106	THR	0	-0.042	-0.020	56.273	0.001	0.001	0.000	0.000	0.000	0.000
103	V	107	LEU	0	0.051	0.024	52.098	0.001	0.001	0.000	0.000	0.000	0.000
104	V	108	THR	0	-0.008	-0.008	56.730	0.001	0.001	0.000	0.000	0.000	0.000
105	V	109	LYS	1	0.931	0.965	59.611	0.022	0.022	0.000	0.000	0.000	0.000
106	V	110	LEU	0	-0.021	-0.016	57.728	0.001	0.001	0.000	0.000	0.000	0.000
107	V	111	GLN	0	-0.036	-0.007	58.020	0.000	0.000	0.000	0.000	0.000	0.000
108	V	112	ASN	0	-0.007	-0.010	60.578	0.001	0.001	0.000	0.000	0.000	0.000
109	V	113	HIS	0	0.009	0.007	63.798	0.000	0.000	0.000	0.000	0.000	0.000
110	V	114	LEU	0	-0.048	-0.031	65.637	0.000	0.000	0.000	0.000	0.000	0.000
111	V	115	LEU	0	-0.034	0.002	64.999	0.001	0.001	0.000	0.000	0.000	0.000
112	V	116	GLU	-1	-0.945	-0.962	69.010	-0.014	-0.014	0.000	0.000	0.000	0.000
113	V	117	VAL	0	-0.048	-0.030	66.841	0.000	0.000	0.000	0.000	0.000	0.000
114	V	118	SER	0	0.036	0.010	67.277	0.000	0.000	0.000	0.000	0.000	0.000
115	V	119	LEU	0	0.021	0.013	69.979	0.000	0.000	0.000	0.000	0.000	0.000
116	V	120	ILE	0	-0.089	-0.049	65.426	0.000	0.000	0.000	0.000	0.000	0.000
117	V	121	GLU	-1	-0.967	-0.966	67.688	-0.015	-0.015	0.000	0.000	0.000	0.000

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