FMO DATABASE

FMODB ID: K9RR3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1127844.297452
FMO2-HF: Nuclear repulsion	1076544.190439
FMO2-HF: Total energy	-51300.107013
FMO2-MP2: Total energy	-51444.825858

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.
-15.577	-8.318	5.237	-3.184	-9.312	-0.008

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 : -0.009 / q_NPA : -0.010

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	0.003	-0.003	2.833	-3.058	-0.691	0.060	-1.096	-1.331	0.001
4	A	8	ILE	0	-0.032	-0.002	2.910	-0.892	1.035	0.252	-0.887	-1.292	-0.010
5	A	9	MET	0	-0.021	0.010	5.313	-0.234	-0.199	-0.001	-0.001	-0.032	0.000
6	A	10	ALA	0	0.016	-0.002	8.564	-0.230	-0.230	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.031	0.021	11.582	0.082	0.082	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.019	-0.017	14.998	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.015	-0.011	17.870	0.026	0.026	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.926	-0.952	20.869	-0.107	-0.107	0.000	0.000	0.000	0.000
11	A	15	CYS	0	-0.062	-0.026	20.368	0.015	0.015	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.005	0.008	21.850	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.068	0.030	18.634	0.019	0.019	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.051	-0.018	11.839	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.027	0.023	10.844	0.022	0.022	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.012	-0.010	8.054	0.053	0.053	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.041	0.014	8.334	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.009	-0.020	6.707	0.078	0.078	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.922	0.964	5.206	-1.453	-1.453	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.886	-0.926	7.315	0.796	0.796	0.000	0.000	0.000	0.000
21	A	25	HIS	0	0.021	0.028	10.612	0.018	0.018	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.032	-0.031	11.828	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.020	-0.004	14.047	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.042	-0.010	14.442	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.009	-0.022	12.175	0.036	0.036	0.000	0.000	0.000	0.000
26	A	30	PRO	0	0.095	0.037	15.439	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.021	-0.015	13.513	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.003	0.011	15.891	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.034	-0.015	12.657	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.078	0.056	12.566	0.004	0.004	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.067	0.034	3.689	-0.362	0.011	0.002	-0.069	-0.305	0.000
32	A	36	SER	0	0.021	0.005	7.709	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.025	-0.014	9.557	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.016	0.007	7.991	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.021	-0.022	5.417	-0.292	-0.292	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.001	0.010	6.247	-0.447	-0.447	0.000	0.000	0.000	0.000
37	A	41	MET	0	-0.027	-0.007	9.208	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.010	0.025	3.690	-0.355	0.055	0.014	-0.088	-0.336	0.000
39	A	43	GLY	0	-0.053	-0.044	6.139	-0.581	-0.581	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.014	0.002	6.870	0.288	0.288	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.023	-0.029	7.289	0.113	0.113	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.065	-0.021	7.978	-0.293	-0.293	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.041	-0.030	8.821	0.496	0.496	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.021	0.008	6.056	-0.612	-0.612	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.036	-0.012	8.792	0.247	0.247	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.067	0.033	12.494	0.096	0.096	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.007	-0.008	9.010	0.134	0.134	0.000	0.000	0.000	0.000
48	A	52	MET	0	0.026	0.007	5.453	-0.478	-0.478	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.006	0.001	2.714	-1.904	-1.141	3.239	-1.676	-2.327	0.008
50	A	54	ILE	0	-0.011	-0.015	2.798	-1.385	-0.732	1.645	0.909	-3.208	-0.005
51	A	55	GLY	0	0.043	0.020	3.490	-0.657	0.074	0.026	-0.276	-0.481	-0.002
52	A	56	ARG	1	0.883	0.903	5.998	-2.577	-2.577	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.025	0.007	8.329	-0.192	-0.192	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.038	-0.007	8.268	-0.356	-0.356	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.060	0.027	9.009	-0.289	-0.289	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.032	0.031	12.059	-0.147	-0.147	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.083	-0.039	12.653	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.964	0.956	15.021	-0.341	-0.341	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.965	0.977	13.569	-0.500	-0.500	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.021	0.002	10.370	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	65	ILE	0	0.059	0.020	11.630	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.028	0.030	13.968	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.043	-0.018	17.142	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.870	-0.928	15.801	-0.143	-0.143	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.027	0.004	18.597	0.009	0.009	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.011	-0.003	16.438	0.027	0.027	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.019	-0.031	15.582	0.001	0.001	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.054	0.036	17.502	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.826	0.901	16.969	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.048	-0.020	13.911	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.024	0.011	16.534	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	TRP	0	-0.006	-0.023	12.829	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	77	MET	0	-0.021	-0.015	12.934	0.082	0.082	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.017	0.028	11.884	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.920	0.941	14.871	-0.221	-0.221	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.003	-0.004	14.056	0.019	0.019	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.042	-0.019	10.043	0.108	0.108	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.816	0.886	13.547	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.838	-0.913	16.782	0.361	0.361	0.000	0.000	0.000	0.000
80	A	84	PHE	0	-0.063	-0.022	11.723	0.063	0.063	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.050	-0.026	12.047	0.048	0.048	0.000	0.000	0.000	0.000
82	A	86	HIS	0	-0.017	-0.009	16.095	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.839	-0.912	19.636	0.350	0.350	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.866	-0.921	17.778	0.500	0.500	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.021	0.002	15.484	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.011	0.022	19.000	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.798	0.869	20.156	-0.449	-0.449	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.725	0.850	18.167	-0.364	-0.364	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.043	-0.001	21.448	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.048	-0.002	23.059	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.909	-0.948	22.723	0.296	0.296	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.888	-0.927	20.929	0.208	0.208	0.000	0.000	0.000	0.000
93	A	97	GLY	0	-0.037	-0.010	24.819	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.035	-0.020	22.096	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.018	0.013	26.139	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.950	-1.001	25.779	0.200	0.200	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.845	-0.915	25.629	0.160	0.160	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.001	0.003	19.518	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	103	ILE	0	0.027	0.001	18.812	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.910	-0.959	21.417	0.205	0.205	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.825	0.911	23.954	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.061	0.003	17.287	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.029	0.031	20.171	0.005	0.005	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.755	-0.870	18.054	0.223	0.223	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.809	-0.920	17.766	0.195	0.195	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.143	-0.083	19.840	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.053	-0.009	22.494	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.050	0.025	21.929	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.100	-0.055	18.813	0.012	0.012	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.036	-0.039	19.199	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.056	0.007	20.418	0.018	0.018	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.952	-0.969	22.440	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.806	-0.883	23.540	0.007	0.007	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.035	-0.017	19.670	0.016	0.016	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.004	0.004	23.898	0.013	0.013	0.000	0.000	0.000	0.000
116	A	120	PRO	0	0.068	0.041	25.814	0.008	0.008	0.000	0.000	0.000	0.000
117	A	121	TYR	0	-0.015	-0.012	24.167	0.004	0.004	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.035	-0.021	21.611	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.953	-0.997	25.772	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.978	-0.982	29.209	0.046	0.046	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.831	0.915	26.729	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.028	-0.002	28.852	0.008	0.008	0.000	0.000	0.000	0.000
123	A	127	HIS	0	-0.071	-0.038	20.303	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.039	0.007	23.499	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.001	-0.008	21.217	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.036	-0.004	23.215	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.027	-0.020	25.939	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.074	-0.003	21.554	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.889	-0.951	24.565	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.027	-0.010	24.087	0.003	0.003	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.048	-0.001	17.142	-0.024	-0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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