FMO DATABASE

FMODB ID: 7GRLK

Calculation Name: 5HWT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HWT

Chain ID: B

ChEMBL ID:

UniProt ID: A5W4E3

Base Structure: X-ray

Registration Date: 2023-06-20

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-972090.513523
FMO2-HF: Nuclear repulsion	925237.959556
FMO2-HF: Total energy	-46852.553967
FMO2-MP2: Total energy	-46990.424489

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(B:42:ALA)

Summations of interaction energy for fragment #1(B:42:ALA)

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.
-3.916	-1.378	0.56	-1.325	-1.773	0.003

Interaction energy analysis for fragmet #1(B:42:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.003

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	B	44	TYR	0	0.019	0.008	3.740	-1.300	0.577	0.008	-1.027	-0.858	0.004
4	B	45	GLU	-1	-0.863	-0.927	5.766	-0.216	-0.216	0.000	0.000	0.000	0.000
5	B	46	PHE	0	-0.051	-0.029	7.673	0.322	0.322	0.000	0.000	0.000	0.000
6	B	47	VAL	0	0.027	0.008	9.548	-0.269	-0.269	0.000	0.000	0.000	0.000
7	B	48	GLY	0	0.017	0.012	11.807	0.172	0.172	0.000	0.000	0.000	0.000
8	B	49	LEU	0	-0.033	-0.002	14.768	-0.070	-0.070	0.000	0.000	0.000	0.000
9	B	50	LEU	0	-0.009	-0.001	17.321	0.062	0.062	0.000	0.000	0.000	0.000
10	B	51	ASP	-1	-0.708	-0.856	19.747	-0.281	-0.281	0.000	0.000	0.000	0.000
11	B	52	ALA	0	0.046	0.020	21.693	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	53	HIS	0	-0.049	-0.003	23.139	0.016	0.016	0.000	0.000	0.000	0.000
13	B	54	GLY	0	0.016	-0.009	21.164	0.010	0.010	0.000	0.000	0.000	0.000
14	B	55	ASN	0	-0.099	-0.057	22.082	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	56	VAL	0	0.003	-0.005	20.059	-0.030	-0.030	0.000	0.000	0.000	0.000
16	B	57	LEU	0	-0.013	-0.005	20.802	0.042	0.042	0.000	0.000	0.000	0.000
17	B	58	GLU	-1	-0.825	-0.890	18.816	-0.347	-0.347	0.000	0.000	0.000	0.000
18	B	59	VAL	0	-0.018	-0.013	16.266	-0.050	-0.050	0.000	0.000	0.000	0.000
19	B	60	ASN	0	0.024	0.012	11.651	0.098	0.098	0.000	0.000	0.000	0.000
20	B	61	GLN	0	0.012	-0.022	15.993	0.004	0.004	0.000	0.000	0.000	0.000
21	B	62	VAL	0	0.036	0.020	12.010	0.036	0.036	0.000	0.000	0.000	0.000
22	B	63	ALA	0	0.030	0.019	13.873	0.040	0.040	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.012	0.008	15.324	0.060	0.060	0.000	0.000	0.000	0.000
24	B	65	GLU	-1	-0.868	-0.926	17.896	-0.271	-0.271	0.000	0.000	0.000	0.000
25	B	66	GLY	0	-0.002	-0.002	16.628	0.042	0.042	0.000	0.000	0.000	0.000
26	B	67	GLY	0	-0.004	-0.006	17.634	0.037	0.037	0.000	0.000	0.000	0.000
27	B	68	GLY	0	-0.035	-0.012	20.013	0.033	0.033	0.000	0.000	0.000	0.000
28	B	69	ILE	0	-0.089	-0.019	20.586	0.025	0.025	0.000	0.000	0.000	0.000
29	B	70	THR	0	0.005	-0.021	22.787	-0.018	-0.018	0.000	0.000	0.000	0.000
30	B	71	LEU	0	0.031	0.008	21.345	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	72	GLU	-1	-0.864	-0.948	24.020	-0.249	-0.249	0.000	0.000	0.000	0.000
32	B	73	GLU	-1	-0.877	-0.911	26.547	-0.203	-0.203	0.000	0.000	0.000	0.000
33	B	74	ILE	0	-0.034	-0.013	21.206	0.010	0.010	0.000	0.000	0.000	0.000
34	B	75	ARG	1	0.845	0.918	24.359	0.294	0.294	0.000	0.000	0.000	0.000
35	B	76	GLY	0	-0.033	-0.026	25.328	0.024	0.024	0.000	0.000	0.000	0.000
36	B	77	LYS	1	0.813	0.912	25.961	0.229	0.229	0.000	0.000	0.000	0.000
37	B	78	PRO	0	0.047	0.024	24.460	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	79	PHE	0	0.071	0.029	15.280	0.009	0.009	0.000	0.000	0.000	0.000
39	B	80	TRP	0	0.018	0.002	21.161	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	81	LYS	1	0.788	0.863	22.307	0.183	0.183	0.000	0.000	0.000	0.000
41	B	82	ALA	0	0.012	0.034	21.087	0.015	0.015	0.000	0.000	0.000	0.000
42	B	83	ARG	1	0.898	0.916	22.359	0.197	0.197	0.000	0.000	0.000	0.000
43	B	84	TRP	0	0.033	0.010	17.360	0.017	0.017	0.000	0.000	0.000	0.000
44	B	85	TRP	0	0.018	0.007	14.235	0.034	0.034	0.000	0.000	0.000	0.000
45	B	86	GLN	0	-0.078	-0.037	20.743	0.039	0.039	0.000	0.000	0.000	0.000
46	B	87	ILE	0	0.021	0.038	20.122	0.018	0.018	0.000	0.000	0.000	0.000
47	B	88	SER	0	-0.015	-0.021	24.258	0.022	0.022	0.000	0.000	0.000	0.000
48	B	89	LYS	1	1.034	0.993	25.744	0.082	0.082	0.000	0.000	0.000	0.000
49	B	90	LYS	1	0.974	0.990	25.449	0.050	0.050	0.000	0.000	0.000	0.000
50	B	91	THR	0	0.042	0.033	21.091	0.005	0.005	0.000	0.000	0.000	0.000
51	B	92	GLU	-1	-0.815	-0.860	21.625	-0.184	-0.184	0.000	0.000	0.000	0.000
52	B	93	ALA	0	-0.007	-0.014	23.449	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	94	THR	0	-0.013	-0.021	19.348	0.003	0.003	0.000	0.000	0.000	0.000
54	B	95	GLN	0	0.025	0.014	15.807	-0.019	-0.019	0.000	0.000	0.000	0.000
55	B	96	LYS	1	0.850	0.925	20.032	0.143	0.143	0.000	0.000	0.000	0.000
56	B	97	ARG	1	0.842	0.913	22.185	0.135	0.135	0.000	0.000	0.000	0.000
57	B	98	LEU	0	-0.005	0.000	15.584	0.007	0.007	0.000	0.000	0.000	0.000
58	B	99	VAL	0	0.019	0.013	18.750	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	100	GLU	-1	-0.804	-0.878	20.014	-0.156	-0.156	0.000	0.000	0.000	0.000
60	B	101	THR	0	-0.029	-0.014	18.912	0.015	0.015	0.000	0.000	0.000	0.000
61	B	102	ALA	0	0.059	0.042	16.820	0.006	0.006	0.000	0.000	0.000	0.000
62	B	103	SER	0	-0.083	-0.055	18.544	0.004	0.004	0.000	0.000	0.000	0.000
63	B	104	SER	0	-0.117	-0.076	21.719	0.020	0.020	0.000	0.000	0.000	0.000
64	B	105	GLY	0	0.030	0.018	19.979	0.019	0.019	0.000	0.000	0.000	0.000
65	B	106	GLU	-1	-0.984	-0.977	17.875	-0.136	-0.136	0.000	0.000	0.000	0.000
66	B	107	PHE	0	0.005	-0.020	11.967	-0.042	-0.042	0.000	0.000	0.000	0.000
67	B	108	VAL	0	-0.003	0.007	13.474	0.069	0.069	0.000	0.000	0.000	0.000
68	B	109	ARG	1	0.833	0.864	5.096	-0.832	-0.832	0.000	0.000	0.000	0.000
69	B	110	CYS	0	-0.074	-0.025	11.206	0.124	0.124	0.000	0.000	0.000	0.000
70	B	111	ASP	-1	-0.859	-0.923	10.557	0.019	0.019	0.000	0.000	0.000	0.000
71	B	112	VAL	0	-0.067	-0.038	12.610	0.017	0.017	0.000	0.000	0.000	0.000
72	B	113	GLU	-1	-0.937	-0.968	14.407	-0.075	-0.075	0.000	0.000	0.000	0.000
73	B	114	ILE	0	-0.041	-0.024	14.113	-0.015	-0.015	0.000	0.000	0.000	0.000
74	B	115	LEU	0	-0.054	-0.024	17.569	0.024	0.024	0.000	0.000	0.000	0.000
75	B	116	GLY	0	0.039	0.003	16.293	-0.026	-0.026	0.000	0.000	0.000	0.000
76	B	117	LYS	1	0.901	0.979	16.129	0.081	0.081	0.000	0.000	0.000	0.000
77	B	118	SER	0	0.009	-0.006	18.084	0.016	0.016	0.000	0.000	0.000	0.000
78	B	119	GLY	0	0.020	0.012	20.617	0.023	0.023	0.000	0.000	0.000	0.000
79	B	120	GLY	0	0.016	0.011	20.956	0.012	0.012	0.000	0.000	0.000	0.000
80	B	121	ARG	1	0.819	0.904	22.351	0.155	0.155	0.000	0.000	0.000	0.000
81	B	122	GLU	-1	-0.848	-0.926	20.212	-0.083	-0.083	0.000	0.000	0.000	0.000
82	B	123	VAL	0	0.011	-0.007	18.892	-0.033	-0.033	0.000	0.000	0.000	0.000
83	B	124	ILE	0	-0.038	-0.006	12.896	0.021	0.021	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.045	0.025	13.946	-0.026	-0.026	0.000	0.000	0.000	0.000
85	B	126	VAL	0	-0.040	-0.029	9.462	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	127	ASP	-1	-0.823	-0.863	6.013	0.226	0.226	0.000	0.000	0.000	0.000
87	B	128	PHE	0	0.023	-0.013	7.600	-0.449	-0.449	0.000	0.000	0.000	0.000
88	B	129	SER	0	0.042	0.013	7.837	0.064	0.064	0.000	0.000	0.000	0.000
89	B	130	LEU	0	-0.029	-0.007	9.993	-0.050	-0.050	0.000	0.000	0.000	0.000
90	B	131	LEU	0	-0.010	-0.001	8.887	0.121	0.121	0.000	0.000	0.000	0.000
91	B	132	PRO	0	0.007	0.006	13.054	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	133	ILE	0	-0.014	0.004	15.093	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	134	CYS	0	-0.020	-0.010	17.639	0.028	0.028	0.000	0.000	0.000	0.000
94	B	135	ASN	0	0.013	0.002	20.810	-0.019	-0.019	0.000	0.000	0.000	0.000
95	B	136	GLU	-1	-0.934	-0.977	23.542	-0.155	-0.155	0.000	0.000	0.000	0.000
96	B	137	GLU	-1	-0.968	-0.983	25.260	-0.130	-0.130	0.000	0.000	0.000	0.000
97	B	138	GLY	0	-0.003	0.002	23.552	0.012	0.012	0.000	0.000	0.000	0.000
98	B	139	SER	0	-0.034	-0.012	23.840	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	140	ILE	0	-0.010	-0.006	20.039	-0.021	-0.021	0.000	0.000	0.000	0.000
100	B	141	VAL	0	-0.041	-0.025	21.533	0.018	0.018	0.000	0.000	0.000	0.000
101	B	142	TYR	0	-0.050	-0.026	18.919	0.005	0.005	0.000	0.000	0.000	0.000
102	B	143	LEU	0	-0.014	0.006	16.746	0.004	0.004	0.000	0.000	0.000	0.000
103	B	144	LEU	0	0.005	0.007	10.418	0.016	0.016	0.000	0.000	0.000	0.000
104	B	145	ALA	0	-0.022	-0.002	12.429	-0.046	-0.046	0.000	0.000	0.000	0.000
105	B	146	GLU	-1	-0.876	-0.961	7.042	-2.853	-2.853	0.000	0.000	0.000	0.000
106	B	147	GLY	0	0.033	0.004	7.765	0.237	0.237	0.000	0.000	0.000	0.000
107	B	148	ARG	1	0.835	0.920	2.576	1.649	2.310	0.552	-0.298	-0.915	-0.001
108	B	149	ASN	0	0.080	0.054	6.874	0.370	0.370	0.000	0.000	0.000	0.000
109	B	150	ILE	0	-0.084	-0.042	7.666	0.174	0.174	0.000	0.000	0.000	0.000
110	B	151	THR	0	-0.012	-0.017	9.814	0.126	0.126	0.000	0.000	0.000	0.000
111	B	152	ASP	-1	-0.899	-0.959	11.477	0.089	0.089	0.000	0.000	0.000	0.000
112	B	153	LYS	1	0.915	0.981	7.502	-0.707	-0.707	0.000	0.000	0.000	0.000
113	B	154	LYS	1	0.947	0.962	10.055	-0.765	-0.765	0.000	0.000	0.000	0.000
114	B	155	LYS	1	0.888	0.946	11.543	-0.218	-0.218	0.000	0.000	0.000	0.000
115	B	156	ALA	0	-0.021	-0.015	11.384	0.057	0.057	0.000	0.000	0.000	0.000
116	B	157	GLU	-1	-0.895	-0.938	13.535	0.282	0.282	0.000	0.000	0.000	0.000
117	B	158	ALA	0	-0.015	0.005	14.614	0.101	0.101	0.000	0.000	0.000	0.000
118	B	159	MET	0	-0.006	-0.023	13.644	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	160	LEU	0	0.000	0.006	17.567	-0.043	-0.043	0.000	0.000	0.000	0.000
120	B	161	ALA	0	0.018	0.012	20.911	0.002	0.002	0.000	0.000	0.000	0.000
121	B	162	LEU	0	-0.003	-0.003	23.608	-0.009	-0.009	0.000	0.000	0.000	0.000
122	B	163	LYS	1	0.973	0.993	26.962	-0.104	-0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:42:ALA)