FMO DATABASE

FMODB ID: QY88Y

Calculation Name: 5H6W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H6W

Chain ID: A

ChEMBL ID:

UniProt ID: P27988

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1127193.049611
FMO2-HF: Nuclear repulsion	1075893.539336
FMO2-HF: Total energy	-51299.510274
FMO2-MP2: Total energy	-51444.229381

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:5:HIS)

Summations of interaction energy for fragment #1(A:5:HIS)

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.
-15.03	-7.957	4.976	-3.322	-8.722	-0.003

Interaction energy analysis for fragmet #1(A:5:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.008

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	7	ALA	0	0.005	-0.001	2.849	-2.923	-0.590	0.056	-1.075	-1.313	0.001
4	A	8	ILE	0	-0.029	0.001	2.923	-1.264	0.615	0.242	-0.863	-1.257	-0.009
5	A	9	MET	0	-0.026	0.003	5.335	-0.044	-0.018	-0.001	-0.001	-0.024	0.000
6	A	10	ALA	0	0.016	-0.007	8.575	-0.260	-0.260	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.027	0.020	11.597	0.102	0.102	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.026	-0.021	15.009	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.023	-0.003	17.886	0.032	0.032	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.936	-0.962	20.881	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	15	CYS	0	-0.049	-0.017	20.345	0.023	0.023	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.001	0.008	21.897	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.060	0.031	18.639	0.023	0.023	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.039	-0.012	11.930	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.029	0.020	10.936	0.038	0.038	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.018	-0.004	8.149	0.022	0.022	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.037	0.009	8.289	0.001	0.001	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.010	-0.018	6.728	0.020	0.020	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.927	0.968	5.259	-1.431	-1.431	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.905	-0.943	7.293	0.728	0.728	0.000	0.000	0.000	0.000
21	A	25	HIS	0	0.027	0.030	10.650	0.029	0.029	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.031	-0.033	11.986	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.022	-0.003	14.033	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.042	-0.017	14.585	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.017	-0.024	12.316	0.032	0.032	0.000	0.000	0.000	0.000
26	A	30	PRO	0	0.088	0.034	15.550	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.017	-0.011	13.621	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.003	0.010	15.964	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.022	-0.008	12.746	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.064	0.052	12.698	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.067	0.031	3.701	-0.342	0.013	0.001	-0.066	-0.290	0.000
32	A	36	SER	0	-0.003	-0.003	7.836	-0.347	-0.347	0.000	0.000	0.000	0.000
33	A	37	THR	0	0.016	0.007	9.659	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.019	0.003	7.903	-0.147	-0.147	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.028	-0.023	5.471	-0.334	-0.334	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.011	0.011	6.323	-0.421	-0.421	0.000	0.000	0.000	0.000
37	A	41	MET	0	0.001	-0.003	9.329	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.023	0.020	2.848	-0.591	-0.003	0.126	-0.173	-0.540	0.000
39	A	43	GLY	0	-0.045	-0.039	6.426	-0.526	-0.526	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.010	0.002	7.139	0.314	0.314	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.016	-0.016	7.405	0.042	0.042	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.078	-0.035	8.128	-0.259	-0.259	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.034	-0.035	8.719	0.503	0.503	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.024	0.007	6.053	-0.739	-0.739	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.051	-0.015	8.762	0.296	0.296	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.071	0.043	12.390	0.113	0.113	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.005	-0.009	8.775	0.145	0.145	0.000	0.000	0.000	0.000
48	A	52	MET	0	0.020	0.008	5.875	-0.479	-0.479	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.009	-0.001	2.647	-1.557	-1.044	3.862	-2.140	-2.235	0.009
50	A	54	ILE	0	-0.017	-0.008	2.795	-0.476	0.117	0.662	1.323	-2.577	-0.002
51	A	55	GLY	0	0.047	0.020	3.472	-0.645	0.141	0.028	-0.327	-0.486	-0.002
52	A	56	ARG	1	0.927	0.943	5.990	-2.593	-2.593	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.022	0.006	8.320	-0.188	-0.188	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.023	-0.004	8.432	-0.360	-0.360	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.073	0.046	9.211	-0.302	-0.302	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.027	0.029	12.044	-0.154	-0.154	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.103	-0.052	12.781	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.943	0.939	15.165	-0.387	-0.387	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.976	0.981	13.763	-0.544	-0.544	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.011	0.010	10.410	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	65	ILE	0	0.058	0.025	12.132	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.041	0.037	14.327	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.053	-0.023	17.463	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.870	-0.926	16.437	-0.204	-0.204	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.016	0.002	19.008	0.008	0.008	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.009	-0.005	16.805	0.030	0.030	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.019	-0.031	15.585	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.056	0.040	17.494	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.835	0.894	16.941	0.031	0.031	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.048	-0.023	13.515	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.029	0.009	16.539	0.006	0.006	0.000	0.000	0.000	0.000
72	A	76	TRP	0	-0.017	-0.023	12.894	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	77	MET	0	-0.016	-0.013	12.753	0.067	0.067	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.012	0.025	11.920	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	79	LYS	1	1.005	1.002	14.898	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.020	0.007	14.332	0.018	0.018	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.052	-0.028	10.007	0.116	0.116	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.803	0.881	13.562	-0.156	-0.156	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.891	-0.949	16.794	0.370	0.370	0.000	0.000	0.000	0.000
80	A	84	PHE	0	-0.076	-0.033	11.914	0.073	0.073	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.056	-0.031	12.027	0.054	0.054	0.000	0.000	0.000	0.000
82	A	86	HIS	0	-0.001	0.009	16.095	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.849	-0.925	19.637	0.354	0.354	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.901	-0.957	17.639	0.539	0.539	0.000	0.000	0.000	0.000
85	A	89	PHE	0	-0.006	-0.008	15.745	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.026	0.029	18.993	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.847	0.922	20.211	-0.463	-0.463	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.816	0.897	18.318	-0.384	-0.384	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.043	0.007	21.403	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.047	-0.002	23.051	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.922	-0.959	23.067	0.300	0.300	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.967	-0.976	21.376	0.182	0.182	0.000	0.000	0.000	0.000
93	A	97	GLY	0	-0.047	-0.017	24.804	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.048	-0.027	21.921	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.014	0.010	26.133	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.961	-1.009	25.776	0.199	0.199	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.890	-0.937	25.630	0.154	0.154	0.000	0.000	0.000	0.000
98	A	102	PHE	0	-0.004	-0.006	19.407	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	103	ILE	0	0.015	-0.005	18.794	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.930	-0.970	21.428	0.193	0.193	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.908	0.960	23.868	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.066	0.002	17.303	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.031	0.034	20.175	0.008	0.008	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.766	-0.878	18.075	0.192	0.192	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.807	-0.929	18.086	0.162	0.162	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.152	-0.087	19.872	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.047	-0.004	22.520	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.068	0.029	21.961	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.084	-0.038	19.050	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.005	-0.001	19.234	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.067	0.010	20.509	0.018	0.018	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.953	-0.962	22.468	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.886	-0.960	24.150	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.033	-0.013	19.690	0.017	0.017	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.020	0.013	23.923	0.014	0.014	0.000	0.000	0.000	0.000
116	A	120	PRO	0	0.043	0.030	25.836	0.009	0.009	0.000	0.000	0.000	0.000
117	A	121	TYR	0	-0.035	-0.019	24.069	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.032	-0.022	21.617	0.011	0.011	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.957	-0.997	25.789	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.979	-0.981	29.224	0.034	0.034	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.895	0.945	26.949	-0.089	-0.089	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.028	-0.003	28.862	0.009	0.009	0.000	0.000	0.000	0.000
123	A	127	HIS	0	-0.076	-0.040	20.342	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.035	0.006	23.528	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.015	0.000	21.222	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.026	0.002	23.219	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.080	-0.045	25.946	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.039	0.013	21.751	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.887	-0.945	24.911	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.038	-0.017	24.192	0.002	0.002	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.041	-0.002	17.349	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:HIS)