FMO DATABASE

FMODB ID: N13KQ

Calculation Name: 5HWT-B-Xray323

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-977332.823415
FMO2-HF: Nuclear repulsion	930310.045998
FMO2-HF: Total energy	-47022.777417
FMO2-MP2: Total energy	-47161.214946

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:41:ACE )

Summations of interaction energy for fragment #1(B:41:ACE )

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.
0.042000000000001	1.286	0.072	-0.557	-0.759	0.001

Interaction energy analysis for fragmet #1(B:41:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.005

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

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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	43	LEU	0	0.028	0.025	3.878	0.942	1.608	-0.004	-0.314	-0.348	0.001
4	B	44	TYR	0	0.016	0.009	6.851	-0.114	-0.114	0.000	0.000	0.000	0.000
5	B	45	GLU	-1	-0.898	-0.950	7.728	-0.293	-0.293	0.000	0.000	0.000	0.000
6	B	46	PHE	0	-0.064	-0.034	10.127	0.035	0.035	0.000	0.000	0.000	0.000
7	B	47	VAL	0	0.026	0.007	10.832	0.024	0.024	0.000	0.000	0.000	0.000
8	B	48	GLY	0	0.020	0.011	13.190	-0.009	-0.009	0.000	0.000	0.000	0.000
9	B	49	LEU	0	-0.035	-0.002	15.560	0.019	0.019	0.000	0.000	0.000	0.000
10	B	50	LEU	0	-0.011	0.000	17.664	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	51	ASP	-1	-0.701	-0.860	20.163	0.050	0.050	0.000	0.000	0.000	0.000
12	B	52	ALA	0	0.041	0.015	21.770	0.011	0.011	0.000	0.000	0.000	0.000
13	B	53	HIS	0	-0.041	0.009	23.067	0.011	0.011	0.000	0.000	0.000	0.000
14	B	54	GLY	0	0.010	-0.016	21.191	0.004	0.004	0.000	0.000	0.000	0.000
15	B	55	ASN	0	-0.087	-0.043	22.247	0.000	0.000	0.000	0.000	0.000	0.000
16	B	56	VAL	0	0.003	-0.004	21.119	0.000	0.000	0.000	0.000	0.000	0.000
17	B	57	LEU	0	-0.014	-0.003	21.675	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	58	GLU	-1	-0.854	-0.912	20.146	-0.034	-0.034	0.000	0.000	0.000	0.000
19	B	59	VAL	0	-0.012	-0.011	17.361	0.012	0.012	0.000	0.000	0.000	0.000
20	B	60	ASN	0	0.025	0.013	13.923	0.020	0.020	0.000	0.000	0.000	0.000
21	B	61	GLN	0	0.053	0.013	17.892	0.012	0.012	0.000	0.000	0.000	0.000
22	B	62	VAL	0	0.048	0.024	14.609	0.012	0.012	0.000	0.000	0.000	0.000
23	B	63	ALA	0	0.039	0.022	15.213	0.013	0.013	0.000	0.000	0.000	0.000
24	B	64	LEU	0	-0.023	0.004	16.886	0.020	0.020	0.000	0.000	0.000	0.000
25	B	65	GLU	-1	-0.920	-0.967	20.305	-0.074	-0.074	0.000	0.000	0.000	0.000
26	B	66	GLY	0	-0.002	-0.004	18.232	0.007	0.007	0.000	0.000	0.000	0.000
27	B	67	GLY	0	-0.001	-0.001	19.307	0.012	0.012	0.000	0.000	0.000	0.000
28	B	68	GLY	0	-0.049	-0.025	21.015	0.006	0.006	0.000	0.000	0.000	0.000
29	B	69	ILE	0	-0.084	-0.018	21.524	0.007	0.007	0.000	0.000	0.000	0.000
30	B	70	THR	0	0.033	0.014	24.263	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	71	LEU	0	0.044	0.012	22.700	0.007	0.007	0.000	0.000	0.000	0.000
32	B	72	GLU	-1	-0.891	-0.965	25.350	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	73	GLU	-1	-0.942	-0.965	27.698	0.004	0.004	0.000	0.000	0.000	0.000
34	B	74	ILE	0	-0.060	-0.037	22.236	0.006	0.006	0.000	0.000	0.000	0.000
35	B	75	ARG	1	0.853	0.928	25.546	0.013	0.013	0.000	0.000	0.000	0.000
36	B	76	GLY	0	-0.035	-0.019	26.199	0.000	0.000	0.000	0.000	0.000	0.000
37	B	77	LYS	1	0.884	0.952	26.679	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	78	PRO	0	0.044	0.022	24.717	0.001	0.001	0.000	0.000	0.000	0.000
39	B	79	PHE	0	0.062	0.024	15.613	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	80	TRP	0	0.005	-0.003	21.304	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	81	LYS	1	0.803	0.876	22.223	-0.061	-0.061	0.000	0.000	0.000	0.000
42	B	82	ALA	0	0.024	0.035	21.508	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	83	ARG	1	0.920	0.942	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	84	TRP	0	0.048	0.016	17.598	0.012	0.012	0.000	0.000	0.000	0.000
45	B	85	TRP	0	0.012	0.003	14.069	0.016	0.016	0.000	0.000	0.000	0.000
46	B	86	GLN	0	-0.081	-0.035	20.603	0.002	0.002	0.000	0.000	0.000	0.000
47	B	87	ILE	0	0.019	0.035	19.873	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	88	SER	0	-0.013	-0.022	23.890	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	89	LYS	1	1.028	0.988	25.189	-0.050	-0.050	0.000	0.000	0.000	0.000
50	B	90	LYS	1	0.972	0.990	24.292	-0.091	-0.091	0.000	0.000	0.000	0.000
51	B	91	THR	0	0.038	0.027	20.437	0.008	0.008	0.000	0.000	0.000	0.000
52	B	92	GLU	-1	-0.810	-0.867	20.957	0.080	0.080	0.000	0.000	0.000	0.000
53	B	93	ALA	0	-0.008	-0.014	22.876	0.005	0.005	0.000	0.000	0.000	0.000
54	B	94	THR	0	-0.024	-0.020	18.139	0.007	0.007	0.000	0.000	0.000	0.000
55	B	95	GLN	0	0.034	0.021	15.511	0.011	0.011	0.000	0.000	0.000	0.000
56	B	96	LYS	1	0.915	0.973	19.395	-0.084	-0.084	0.000	0.000	0.000	0.000
57	B	97	ARG	1	0.909	0.960	21.082	-0.136	-0.136	0.000	0.000	0.000	0.000
58	B	98	LEU	0	0.000	-0.001	14.684	0.007	0.007	0.000	0.000	0.000	0.000
59	B	99	VAL	0	0.013	0.010	17.878	0.005	0.005	0.000	0.000	0.000	0.000
60	B	100	GLU	-1	-0.898	-0.956	19.482	0.110	0.110	0.000	0.000	0.000	0.000
61	B	101	THR	0	-0.032	-0.013	17.587	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	102	ALA	0	0.048	0.034	16.117	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	103	SER	0	-0.093	-0.073	17.729	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	104	SER	0	-0.110	-0.061	20.710	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	105	GLY	0	0.030	0.017	19.188	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	106	GLU	-1	-0.988	-0.975	16.454	0.276	0.276	0.000	0.000	0.000	0.000
67	B	107	PHE	0	-0.003	-0.025	11.149	0.008	0.008	0.000	0.000	0.000	0.000
68	B	108	VAL	0	0.010	0.018	12.397	0.018	0.018	0.000	0.000	0.000	0.000
69	B	109	ARG	1	0.824	0.873	3.228	-3.901	-3.687	0.074	-0.134	-0.154	0.000
70	B	110	CYS	0	-0.072	-0.036	9.779	-0.085	-0.085	0.000	0.000	0.000	0.000
71	B	111	ASP	-1	-0.873	-0.919	8.997	0.687	0.687	0.000	0.000	0.000	0.000
72	B	112	VAL	0	-0.070	-0.036	11.132	-0.066	-0.066	0.000	0.000	0.000	0.000
73	B	113	GLU	-1	-0.934	-0.970	13.615	0.107	0.107	0.000	0.000	0.000	0.000
74	B	114	ILE	0	-0.045	-0.020	14.199	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	115	LEU	0	-0.052	-0.027	17.412	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	116	GLY	0	0.042	0.006	16.880	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	117	LYS	1	0.960	0.999	17.408	0.027	0.027	0.000	0.000	0.000	0.000
78	B	118	SER	0	0.024	-0.002	19.467	0.004	0.004	0.000	0.000	0.000	0.000
79	B	119	GLY	0	0.026	0.010	22.398	0.007	0.007	0.000	0.000	0.000	0.000
80	B	120	GLY	0	-0.001	0.006	22.183	0.005	0.005	0.000	0.000	0.000	0.000
81	B	121	ARG	1	0.815	0.911	23.233	0.017	0.017	0.000	0.000	0.000	0.000
82	B	122	GLU	-1	-0.912	-0.949	20.654	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	123	VAL	0	-0.003	-0.012	18.612	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	124	ILE	0	-0.040	-0.009	13.775	-0.015	-0.015	0.000	0.000	0.000	0.000
85	B	125	ALA	0	0.034	0.015	12.954	0.019	0.019	0.000	0.000	0.000	0.000
86	B	126	VAL	0	-0.044	-0.029	9.525	-0.048	-0.048	0.000	0.000	0.000	0.000
87	B	127	ASP	-1	-0.802	-0.868	3.923	2.131	2.451	0.002	-0.094	-0.228	0.000
88	B	128	PHE	0	0.017	-0.016	7.192	-0.097	-0.097	0.000	0.000	0.000	0.000
89	B	129	SER	0	0.004	-0.005	7.379	0.138	0.138	0.000	0.000	0.000	0.000
90	B	130	LEU	0	0.007	0.009	9.389	-0.137	-0.137	0.000	0.000	0.000	0.000
91	B	131	LEU	0	-0.003	-0.002	8.745	0.054	0.054	0.000	0.000	0.000	0.000
92	B	132	PRO	0	0.017	0.012	12.690	-0.050	-0.050	0.000	0.000	0.000	0.000
93	B	133	ILE	0	-0.016	0.003	15.683	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	134	CYS	0	-0.004	-0.001	17.682	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	135	ASN	0	0.002	-0.004	20.832	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	136	GLU	-1	-0.930	-0.977	23.533	0.016	0.016	0.000	0.000	0.000	0.000
97	B	137	GLU	-1	-0.962	-0.985	25.372	0.037	0.037	0.000	0.000	0.000	0.000
98	B	138	GLY	0	-0.008	0.007	23.240	0.005	0.005	0.000	0.000	0.000	0.000
99	B	139	SER	0	-0.059	-0.030	23.407	0.009	0.009	0.000	0.000	0.000	0.000
100	B	140	ILE	0	0.008	0.006	19.643	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	141	VAL	0	-0.047	-0.031	21.744	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	142	TYR	0	-0.042	-0.019	19.252	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	143	LEU	0	-0.016	0.000	16.597	0.017	0.017	0.000	0.000	0.000	0.000
104	B	144	LEU	0	-0.002	0.005	11.071	-0.029	-0.029	0.000	0.000	0.000	0.000
105	B	145	ALA	0	-0.025	-0.003	12.526	0.063	0.063	0.000	0.000	0.000	0.000
106	B	146	GLU	-1	-0.873	-0.954	7.809	-0.085	-0.085	0.000	0.000	0.000	0.000
107	B	147	GLY	0	0.016	-0.010	8.015	0.138	0.138	0.000	0.000	0.000	0.000
108	B	148	ARG	1	0.890	0.952	4.037	0.741	0.785	0.000	-0.015	-0.029	0.000
109	B	149	ASN	0	0.070	0.046	7.554	0.201	0.201	0.000	0.000	0.000	0.000
110	B	150	ILE	0	-0.068	-0.042	7.141	-0.074	-0.074	0.000	0.000	0.000	0.000
111	B	151	THR	0	-0.052	-0.025	9.798	0.019	0.019	0.000	0.000	0.000	0.000
112	B	152	ASP	-1	-0.885	-0.937	12.850	-0.071	-0.071	0.000	0.000	0.000	0.000
113	B	153	LYS	1	0.892	0.963	6.480	-0.525	-0.525	0.000	0.000	0.000	0.000
114	B	154	LYS	1	0.942	0.967	10.633	0.078	0.078	0.000	0.000	0.000	0.000
115	B	155	LYS	1	0.959	0.972	10.981	-0.055	-0.055	0.000	0.000	0.000	0.000
116	B	156	ALA	0	-0.024	-0.019	9.646	-0.025	-0.025	0.000	0.000	0.000	0.000
117	B	157	GLU	-1	-0.917	-0.951	11.561	0.226	0.226	0.000	0.000	0.000	0.000
118	B	158	ALA	0	-0.016	0.004	11.593	0.072	0.072	0.000	0.000	0.000	0.000
119	B	159	MET	0	0.017	-0.010	10.456	-0.077	-0.077	0.000	0.000	0.000	0.000
120	B	160	LEU	0	0.005	0.012	14.303	0.007	0.007	0.000	0.000	0.000	0.000
121	B	161	ALA	0	0.011	0.009	17.736	-0.021	-0.021	0.000	0.000	0.000	0.000
122	B	162	LEU	0	0.000	-0.005	20.511	-0.010	-0.010	0.000	0.000	0.000	0.000
123	B	163	LYS	1	0.907	0.948	23.763	-0.106	-0.106	0.000	0.000	0.000	0.000
124	B	164	NME	0	0.057	0.042	24.092	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:41:ACE )