FMO DATABASE

FMODB ID: 49NNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1130004.560307
FMO2-HF: Nuclear repulsion	1078704.173111
FMO2-HF: Total energy	-51300.387196
FMO2-MP2: Total energy	-51445.141935

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.
-18.181	-9.569	7.181	-4.394	-11.396	-0.017

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 : 0.004 / q_NPA : 0.000

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	0.008	0.003	2.754	-2.513	-0.388	0.098	-1.000	-1.223	0.002
4	A	8	ILE	0	-0.020	-0.006	2.555	-2.098	0.036	1.008	-1.176	-1.965	-0.016
5	A	9	MET	0	-0.027	0.008	5.107	-0.121	-0.093	-0.001	-0.003	-0.023	0.000
6	A	10	ALA	0	0.011	-0.009	8.523	-0.269	-0.269	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.031	0.022	11.676	0.101	0.101	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.019	-0.012	15.177	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.003	-0.013	18.090	0.034	0.034	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.896	-0.942	21.266	-0.162	-0.162	0.000	0.000	0.000	0.000
11	A	15	CYS	0	-0.063	-0.017	20.229	0.018	0.018	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.012	-0.005	22.032	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.074	0.038	18.777	0.021	0.021	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.042	-0.021	11.903	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.025	0.026	10.912	0.031	0.031	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.007	-0.023	7.934	0.016	0.016	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.049	0.019	8.198	0.006	0.006	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.006	-0.032	6.624	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.930	0.960	4.998	-1.060	-1.060	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.885	-0.913	7.309	0.666	0.666	0.000	0.000	0.000	0.000
21	A	25	HIS	0	0.025	0.025	10.409	0.027	0.027	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.038	-0.030	11.762	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.007	0.007	13.472	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.030	-0.007	14.205	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.030	-0.025	12.221	0.034	0.034	0.000	0.000	0.000	0.000
26	A	30	PRO	0	0.117	0.042	15.482	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.036	-0.023	13.445	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.007	0.017	15.621	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.050	-0.021	12.670	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.065	0.056	12.695	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.066	0.037	3.495	-0.383	-0.058	0.005	-0.046	-0.283	0.000
32	A	36	SER	0	0.002	-0.015	7.859	-0.253	-0.253	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.039	-0.018	9.547	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.036	0.015	8.048	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.018	-0.018	5.383	-0.357	-0.357	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.001	0.003	6.346	-0.424	-0.424	0.000	0.000	0.000	0.000
37	A	41	MET	0	-0.035	-0.009	9.130	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.014	-0.013	3.047	-0.638	0.022	0.123	-0.194	-0.589	0.000
39	A	43	GLY	0	-0.005	0.009	6.281	-0.868	-0.868	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.016	0.001	7.087	0.338	0.338	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.024	-0.027	6.953	0.073	0.073	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.063	-0.022	7.821	-0.256	-0.256	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.048	-0.030	8.666	0.564	0.564	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.032	0.016	6.038	-0.642	-0.642	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.027	-0.003	8.761	0.279	0.279	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.056	0.022	12.147	0.114	0.114	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.003	-0.007	8.986	0.141	0.141	0.000	0.000	0.000	0.000
48	A	52	MET	0	0.009	-0.002	5.477	-0.460	-0.460	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.010	0.015	2.711	-1.785	-0.974	3.259	-1.784	-2.286	0.010
50	A	54	ILE	0	-0.020	-0.016	2.615	-1.790	-0.725	2.541	0.417	-4.024	-0.007
51	A	55	GLY	0	0.041	0.010	3.096	-1.745	-0.356	0.149	-0.606	-0.932	-0.006
52	A	56	ARG	1	0.849	0.881	5.280	-2.506	-2.431	-0.001	-0.002	-0.071	0.000
53	A	57	THR	0	0.032	0.007	8.183	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.056	-0.014	8.430	-0.324	-0.324	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.058	0.035	8.414	-0.267	-0.267	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.050	0.038	11.737	-0.146	-0.146	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.067	-0.039	13.036	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.960	0.955	15.284	-0.390	-0.390	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.936	0.963	13.522	-0.586	-0.586	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.020	0.023	10.165	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	65	ILE	0	0.041	0.014	11.920	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.021	0.015	14.281	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.038	-0.019	17.172	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.851	-0.920	15.855	-0.185	-0.185	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.022	0.013	18.793	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.001	0.003	17.039	0.021	0.021	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.022	-0.030	15.446	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.037	0.029	17.424	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.832	0.890	16.971	0.044	0.044	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.054	-0.023	13.843	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.043	0.025	16.424	0.007	0.007	0.000	0.000	0.000	0.000
72	A	76	TRP	0	-0.007	-0.025	12.836	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	77	MET	0	-0.017	-0.014	12.693	0.060	0.060	0.000	0.000	0.000	0.000
74	A	78	PRO	0	-0.009	0.014	11.532	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.900	0.927	14.648	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.001	-0.005	13.422	0.028	0.028	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.027	-0.017	9.758	0.100	0.100	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.824	0.901	13.221	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.810	-0.890	16.522	0.319	0.319	0.000	0.000	0.000	0.000
80	A	84	PHE	0	-0.091	-0.050	11.296	0.067	0.067	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.026	-0.014	11.822	0.088	0.088	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.000	0.000	15.955	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.843	-0.910	19.628	0.346	0.346	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.841	-0.890	17.789	0.522	0.522	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.025	-0.005	15.203	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.019	0.043	18.712	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.755	0.835	19.459	-0.469	-0.469	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.706	0.832	17.894	-0.378	-0.378	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.029	-0.015	21.106	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.047	-0.009	22.867	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.908	-0.938	22.576	0.312	0.312	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.871	-0.926	20.555	0.214	0.214	0.000	0.000	0.000	0.000
93	A	97	GLY	0	-0.029	-0.007	24.368	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.026	-0.005	21.799	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.017	0.014	25.921	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.933	-0.989	25.537	0.189	0.189	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.845	-0.918	25.085	0.136	0.136	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.008	0.006	19.236	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.002	-0.010	18.813	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.899	-0.955	20.977	0.168	0.168	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.831	0.921	23.766	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.056	-0.007	17.198	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.034	0.028	20.035	0.007	0.007	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.761	-0.865	17.866	0.156	0.156	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.799	-0.911	17.481	0.113	0.113	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.160	-0.098	19.758	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.048	-0.010	22.272	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.040	0.020	21.862	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.111	-0.066	18.926	0.004	0.004	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.047	-0.051	18.995	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.045	-0.002	20.249	0.019	0.019	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.917	-0.958	22.163	-0.121	-0.121	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.833	-0.883	23.300	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.019	-0.008	19.654	0.017	0.017	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.014	0.013	23.880	0.014	0.014	0.000	0.000	0.000	0.000
116	A	120	PRO	0	0.070	0.033	25.699	0.011	0.011	0.000	0.000	0.000	0.000
117	A	121	TYR	0	-0.028	-0.017	23.990	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.028	-0.021	21.425	0.013	0.013	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.940	-0.980	25.541	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.967	-0.969	29.003	0.023	0.023	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.801	0.896	26.459	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.022	-0.001	28.312	0.010	0.010	0.000	0.000	0.000	0.000
123	A	127	HIS	0	-0.072	-0.045	20.194	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.027	0.008	23.266	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.016	0.001	21.053	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.024	-0.002	23.048	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.041	-0.020	25.910	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.083	-0.006	21.463	0.009	0.009	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.881	-0.944	24.568	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.038	-0.018	24.275	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.062	-0.006	17.353	-0.034	-0.034	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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