FMO DATABASE

FMODB ID: ZV7MN

Calculation Name: 2H6U-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H6U

Chain ID: C

ChEMBL ID:

UniProt ID: Q06S87

Base Structure: X-ray

Registration Date: 2023-09-22

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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-913500.979236
FMO2-HF: Nuclear repulsion	868759.862911
FMO2-HF: Total energy	-44741.116325
FMO2-MP2: Total energy	-44871.691267

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(C:6:LEU)

Summations of interaction energy for fragment #1(C:6:LEU)

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.
-0.264	2.596	0.002	-1.366	-1.494	0.006

Interaction energy analysis for fragmet #1(C:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.018

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	C	8	PRO	0	-0.027	-0.006	3.601	-1.951	0.738	0.004	-1.352	-1.341	0.006
4	C	9	LEU	0	-0.002	0.013	5.992	0.568	0.568	0.000	0.000	0.000	0.000
5	C	10	SER	0	0.000	-0.003	5.670	-0.055	-0.055	0.000	0.000	0.000	0.000
6	C	11	THR	0	0.045	-0.013	7.558	0.014	0.014	0.000	0.000	0.000	0.000
7	C	12	HIS	0	-0.035	-0.032	10.122	0.045	0.045	0.000	0.000	0.000	0.000
8	C	13	VAL	0	-0.011	0.006	12.719	-0.037	-0.037	0.000	0.000	0.000	0.000
9	C	14	LEU	0	-0.003	0.004	16.092	0.028	0.028	0.000	0.000	0.000	0.000
10	C	15	ASN	0	0.040	0.015	18.613	-0.024	-0.024	0.000	0.000	0.000	0.000
11	C	16	ILE	0	-0.015	-0.031	21.972	0.006	0.006	0.000	0.000	0.000	0.000
12	C	17	ALA	0	-0.031	-0.006	24.086	-0.002	-0.002	0.000	0.000	0.000	0.000
13	C	18	GLN	0	0.020	0.001	25.207	0.000	0.000	0.000	0.000	0.000	0.000
14	C	19	GLY	0	-0.015	0.013	23.415	0.005	0.005	0.000	0.000	0.000	0.000
15	C	20	VAL	0	-0.019	-0.002	20.719	0.011	0.011	0.000	0.000	0.000	0.000
16	C	21	PRO	0	0.033	0.013	15.594	-0.017	-0.017	0.000	0.000	0.000	0.000
17	C	22	GLY	0	0.002	0.000	17.159	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	23	ALA	0	-0.024	0.013	16.247	0.002	0.002	0.000	0.000	0.000	0.000
19	C	24	ASN	0	-0.005	-0.012	16.466	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	25	MET	0	-0.001	0.017	17.104	-0.028	-0.028	0.000	0.000	0.000	0.000
21	C	26	THR	0	0.002	0.000	16.699	0.006	0.006	0.000	0.000	0.000	0.000
22	C	27	ILE	0	-0.025	-0.016	13.653	-0.017	-0.017	0.000	0.000	0.000	0.000
23	C	28	VAL	0	-0.009	-0.001	16.053	0.003	0.003	0.000	0.000	0.000	0.000
24	C	29	LEU	0	-0.028	-0.003	11.983	-0.009	-0.009	0.000	0.000	0.000	0.000
25	C	30	HIS	0	0.005	-0.004	15.855	0.003	0.003	0.000	0.000	0.000	0.000
26	C	31	ARG	1	0.875	0.918	14.717	0.445	0.445	0.000	0.000	0.000	0.000
27	C	32	LEU	0	-0.034	-0.011	19.091	0.023	0.023	0.000	0.000	0.000	0.000
28	C	33	ASP	-1	-0.841	-0.898	22.228	-0.214	-0.214	0.000	0.000	0.000	0.000
29	C	34	PRO	0	-0.043	-0.017	22.796	0.008	0.008	0.000	0.000	0.000	0.000
30	C	35	VAL	0	-0.026	0.002	25.613	0.012	0.012	0.000	0.000	0.000	0.000
31	C	36	SER	0	-0.041	-0.045	27.820	0.013	0.013	0.000	0.000	0.000	0.000
32	C	37	SER	0	0.014	-0.011	28.460	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	38	ALA	0	-0.017	0.000	26.774	0.002	0.002	0.000	0.000	0.000	0.000
34	C	39	TRP	0	0.005	-0.003	20.308	-0.020	-0.020	0.000	0.000	0.000	0.000
35	C	40	ASN	0	-0.002	0.001	21.181	0.029	0.029	0.000	0.000	0.000	0.000
36	C	41	ILE	0	0.028	0.004	18.191	-0.027	-0.027	0.000	0.000	0.000	0.000
37	C	42	LEU	0	-0.066	-0.029	13.850	-0.016	-0.016	0.000	0.000	0.000	0.000
38	C	43	THR	0	-0.002	0.001	11.344	0.031	0.031	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.015	0.000	14.228	0.001	0.001	0.000	0.000	0.000	0.000
40	C	45	GLY	0	0.022	0.007	13.208	0.020	0.020	0.000	0.000	0.000	0.000
41	C	46	ILE	0	-0.013	-0.012	13.602	-0.027	-0.027	0.000	0.000	0.000	0.000
42	C	47	THR	0	-0.052	-0.036	12.549	0.042	0.042	0.000	0.000	0.000	0.000
43	C	48	ASN	0	0.050	0.015	9.239	-0.060	-0.060	0.000	0.000	0.000	0.000
44	C	49	ASP	-1	-0.835	-0.934	12.955	0.232	0.232	0.000	0.000	0.000	0.000
45	C	50	ASP	-1	-0.862	-0.912	11.052	0.282	0.282	0.000	0.000	0.000	0.000
46	C	51	GLY	0	0.027	0.019	13.051	-0.026	-0.026	0.000	0.000	0.000	0.000
47	C	52	ARG	1	0.803	0.888	7.846	-0.307	-0.307	0.000	0.000	0.000	0.000
48	C	53	CYS	0	0.024	0.003	8.857	0.030	0.030	0.000	0.000	0.000	0.000
49	C	54	PRO	0	-0.029	-0.006	4.584	-0.186	-0.110	-0.001	-0.006	-0.068	0.000
50	C	55	GLY	0	0.022	0.001	4.889	-0.067	-0.067	0.000	0.000	0.000	0.000
51	C	56	LEU	0	-0.021	-0.003	6.076	-0.086	-0.086	0.000	0.000	0.000	0.000
52	C	57	ILE	0	0.009	0.000	7.183	0.124	0.124	0.000	0.000	0.000	0.000
53	C	58	THR	0	0.051	0.022	6.125	-0.615	-0.615	0.000	0.000	0.000	0.000
54	C	59	LYS	1	0.936	0.945	5.655	1.830	1.830	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.905	-0.956	7.311	-0.420	-0.420	0.000	0.000	0.000	0.000
56	C	61	ASN	0	0.024	0.027	9.984	0.223	0.223	0.000	0.000	0.000	0.000
57	C	62	PHE	0	-0.026	0.003	9.786	0.102	0.102	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.036	0.029	11.779	0.000	0.000	0.000	0.000	0.000	0.000
59	C	64	ALA	0	0.016	0.014	15.321	0.002	0.002	0.000	0.000	0.000	0.000
60	C	65	GLY	0	0.034	0.016	17.882	0.024	0.024	0.000	0.000	0.000	0.000
61	C	66	VAL	0	-0.006	0.002	19.016	-0.015	-0.015	0.000	0.000	0.000	0.000
62	C	67	TYR	0	-0.007	-0.023	14.472	-0.021	-0.021	0.000	0.000	0.000	0.000
63	C	68	LYS	1	0.854	0.919	17.973	0.167	0.167	0.000	0.000	0.000	0.000
64	C	69	MET	0	-0.043	-0.005	12.234	-0.034	-0.034	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.784	0.888	17.196	0.089	0.089	0.000	0.000	0.000	0.000
66	C	71	PHE	0	0.031	0.004	15.405	0.005	0.005	0.000	0.000	0.000	0.000
67	C	72	GLU	-1	-0.781	-0.895	19.922	-0.039	-0.039	0.000	0.000	0.000	0.000
68	C	73	THR	0	0.018	-0.015	22.392	0.010	0.010	0.000	0.000	0.000	0.000
69	C	74	GLY	0	-0.007	0.004	23.976	0.008	0.008	0.000	0.000	0.000	0.000
70	C	75	LYS	1	0.927	0.963	24.343	0.012	0.012	0.000	0.000	0.000	0.000
71	C	76	TYR	0	0.015	0.018	20.842	0.003	0.003	0.000	0.000	0.000	0.000
72	C	77	TRP	0	0.013	-0.015	23.926	0.009	0.009	0.000	0.000	0.000	0.000
73	C	78	ASP	-1	-0.925	-0.947	27.060	0.022	0.022	0.000	0.000	0.000	0.000
74	C	79	ALA	0	-0.003	0.008	25.433	0.003	0.003	0.000	0.000	0.000	0.000
75	C	80	LEU	0	-0.088	-0.040	24.264	0.006	0.006	0.000	0.000	0.000	0.000
76	C	81	GLY	0	-0.004	0.014	28.247	0.000	0.000	0.000	0.000	0.000	0.000
77	C	82	GLU	-1	-0.903	-0.953	30.272	0.021	0.021	0.000	0.000	0.000	0.000
78	C	83	THR	0	0.017	0.008	30.892	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	84	CYS	0	-0.052	-0.027	28.110	0.002	0.002	0.000	0.000	0.000	0.000
80	C	85	PHE	0	-0.008	0.003	30.523	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	86	TYR	0	0.018	0.000	27.299	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	87	PRO	0	0.047	0.030	28.107	0.004	0.004	0.000	0.000	0.000	0.000
83	C	88	TYR	0	0.027	0.005	24.372	0.004	0.004	0.000	0.000	0.000	0.000
84	C	89	VAL	0	0.004	0.014	21.744	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	90	GLU	-1	-0.813	-0.894	21.367	-0.119	-0.119	0.000	0.000	0.000	0.000
86	C	91	ILE	0	-0.006	0.007	17.619	0.005	0.005	0.000	0.000	0.000	0.000
87	C	92	VAL	0	0.009	-0.002	19.173	-0.023	-0.023	0.000	0.000	0.000	0.000
88	C	93	PHE	0	0.001	-0.001	14.123	0.006	0.006	0.000	0.000	0.000	0.000
89	C	94	THR	0	0.019	0.000	18.916	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	95	ILE	0	-0.038	0.005	13.729	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	96	THR	0	0.025	0.003	16.971	0.000	0.000	0.000	0.000	0.000	0.000
92	C	97	ASN	0	0.062	0.056	15.566	-0.055	-0.055	0.000	0.000	0.000	0.000
93	C	98	THR	0	0.058	0.025	12.916	-0.062	-0.062	0.000	0.000	0.000	0.000
94	C	99	SER	0	-0.055	-0.054	11.423	-0.182	-0.182	0.000	0.000	0.000	0.000
95	C	100	GLN	0	-0.024	-0.011	10.692	-0.046	-0.046	0.000	0.000	0.000	0.000
96	C	101	HIS	0	0.018	0.009	4.430	-0.487	-0.392	-0.001	-0.008	-0.085	0.000
97	C	102	TYR	0	-0.037	-0.036	8.788	0.253	0.253	0.000	0.000	0.000	0.000
98	C	103	HIS	0	0.028	0.043	9.339	-0.120	-0.120	0.000	0.000	0.000	0.000
99	C	104	VAL	0	0.031	0.009	10.735	0.031	0.031	0.000	0.000	0.000	0.000
100	C	105	PRO	0	-0.043	0.014	13.571	0.017	0.017	0.000	0.000	0.000	0.000
101	C	106	LEU	0	0.003	0.018	14.920	-0.016	-0.016	0.000	0.000	0.000	0.000
102	C	107	LEU	0	-0.004	0.005	18.069	0.021	0.021	0.000	0.000	0.000	0.000
103	C	108	LEU	0	-0.006	-0.016	20.807	-0.011	-0.011	0.000	0.000	0.000	0.000
104	C	109	SER	0	0.023	-0.007	23.286	0.011	0.011	0.000	0.000	0.000	0.000
105	C	110	ARG	1	0.843	0.909	26.660	-0.019	-0.019	0.000	0.000	0.000	0.000
106	C	111	PHE	0	0.005	-0.010	29.223	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	112	SER	0	0.028	0.037	27.218	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	113	TYR	0	-0.015	-0.009	22.880	0.006	0.006	0.000	0.000	0.000	0.000
109	C	114	SER	0	-0.005	0.011	22.817	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	115	THR	0	-0.005	-0.026	17.697	-0.004	-0.004	0.000	0.000	0.000	0.000
111	C	116	TYR	0	0.008	0.005	15.505	0.001	0.001	0.000	0.000	0.000	0.000
112	C	117	ARG	1	0.881	0.939	12.680	0.404	0.404	0.000	0.000	0.000	0.000
113	C	118	GLY	0	0.055	0.021	13.435	0.024	0.024	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.001	0.009	8.766	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:LEU)