FMO DATABASE

FMODB ID: M37GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-971263.849754
FMO2-HF: Nuclear repulsion	924412.003731
FMO2-HF: Total energy	-46851.846023
FMO2-MP2: Total energy	-46989.757122

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.
-5.254	-2.344	0.896	-1.594	-2.211	0.001

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 : -0.002 / q_NPA : 0.004

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	44	TYR	0	0.015	0.007	3.606	-1.444	0.548	0.018	-1.109	-0.901	0.003
4	B	45	GLU	-1	-0.898	-0.950	5.658	-0.082	-0.082	0.000	0.000	0.000	0.000
5	B	46	PHE	0	-0.063	-0.034	7.561	0.318	0.318	0.000	0.000	0.000	0.000
6	B	47	VAL	0	0.025	0.007	9.440	-0.278	-0.278	0.000	0.000	0.000	0.000
7	B	48	GLY	0	0.019	0.011	11.673	0.181	0.181	0.000	0.000	0.000	0.000
8	B	49	LEU	0	-0.034	-0.002	14.598	-0.075	-0.075	0.000	0.000	0.000	0.000
9	B	50	LEU	0	-0.010	0.001	17.086	0.068	0.068	0.000	0.000	0.000	0.000
10	B	51	ASP	-1	-0.701	-0.860	19.575	-0.297	-0.297	0.000	0.000	0.000	0.000
11	B	52	ALA	0	0.044	0.015	21.665	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	53	HIS	0	-0.047	0.007	23.244	0.018	0.018	0.000	0.000	0.000	0.000
13	B	54	GLY	0	0.015	-0.013	21.006	0.012	0.012	0.000	0.000	0.000	0.000
14	B	55	ASN	0	-0.089	-0.044	21.940	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	56	VAL	0	-0.002	-0.006	20.030	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	57	LEU	0	-0.013	-0.003	20.639	0.042	0.042	0.000	0.000	0.000	0.000
17	B	58	GLU	-1	-0.853	-0.912	18.710	-0.357	-0.357	0.000	0.000	0.000	0.000
18	B	59	VAL	0	-0.011	-0.010	16.006	-0.050	-0.050	0.000	0.000	0.000	0.000
19	B	60	ASN	0	0.026	0.014	11.521	0.092	0.092	0.000	0.000	0.000	0.000
20	B	61	GLN	0	0.053	0.013	15.870	0.008	0.008	0.000	0.000	0.000	0.000
21	B	62	VAL	0	0.047	0.023	11.716	0.038	0.038	0.000	0.000	0.000	0.000
22	B	63	ALA	0	0.038	0.022	13.802	0.045	0.045	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.022	0.004	15.224	0.062	0.062	0.000	0.000	0.000	0.000
24	B	65	GLU	-1	-0.921	-0.968	17.774	-0.244	-0.244	0.000	0.000	0.000	0.000
25	B	66	GLY	0	-0.001	-0.003	16.547	0.043	0.043	0.000	0.000	0.000	0.000
26	B	67	GLY	0	-0.004	-0.003	17.550	0.039	0.039	0.000	0.000	0.000	0.000
27	B	68	GLY	0	-0.048	-0.024	19.938	0.032	0.032	0.000	0.000	0.000	0.000
28	B	69	ILE	0	-0.074	-0.016	20.596	0.023	0.023	0.000	0.000	0.000	0.000
29	B	70	THR	0	0.024	0.012	22.683	-0.018	-0.018	0.000	0.000	0.000	0.000
30	B	71	LEU	0	0.043	0.012	21.227	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	72	GLU	-1	-0.890	-0.965	23.915	-0.245	-0.245	0.000	0.000	0.000	0.000
32	B	73	GLU	-1	-0.942	-0.966	26.563	-0.190	-0.190	0.000	0.000	0.000	0.000
33	B	74	ILE	0	-0.060	-0.037	21.137	0.009	0.009	0.000	0.000	0.000	0.000
34	B	75	ARG	1	0.852	0.928	24.176	0.299	0.299	0.000	0.000	0.000	0.000
35	B	76	GLY	0	-0.035	-0.019	25.182	0.024	0.024	0.000	0.000	0.000	0.000
36	B	77	LYS	1	0.884	0.953	25.848	0.213	0.213	0.000	0.000	0.000	0.000
37	B	78	PRO	0	0.044	0.022	24.346	-0.023	-0.023	0.000	0.000	0.000	0.000
38	B	79	PHE	0	0.061	0.024	15.124	0.011	0.011	0.000	0.000	0.000	0.000
39	B	80	TRP	0	0.006	-0.004	21.071	0.003	0.003	0.000	0.000	0.000	0.000
40	B	81	LYS	1	0.803	0.876	22.222	0.184	0.184	0.000	0.000	0.000	0.000
41	B	82	ALA	0	0.022	0.035	20.993	0.017	0.017	0.000	0.000	0.000	0.000
42	B	83	ARG	1	0.923	0.943	22.307	0.183	0.183	0.000	0.000	0.000	0.000
43	B	84	TRP	0	0.050	0.016	17.238	0.016	0.016	0.000	0.000	0.000	0.000
44	B	85	TRP	0	0.011	0.003	14.320	0.038	0.038	0.000	0.000	0.000	0.000
45	B	86	GLN	0	-0.081	-0.036	20.712	0.040	0.040	0.000	0.000	0.000	0.000
46	B	87	ILE	0	0.020	0.035	20.281	0.017	0.017	0.000	0.000	0.000	0.000
47	B	88	SER	0	-0.015	-0.022	24.275	0.021	0.021	0.000	0.000	0.000	0.000
48	B	89	LYS	1	1.029	0.989	25.731	0.076	0.076	0.000	0.000	0.000	0.000
49	B	90	LYS	1	0.972	0.990	25.409	0.041	0.041	0.000	0.000	0.000	0.000
50	B	91	THR	0	0.036	0.025	21.052	0.004	0.004	0.000	0.000	0.000	0.000
51	B	92	GLU	-1	-0.810	-0.867	21.590	-0.181	-0.181	0.000	0.000	0.000	0.000
52	B	93	ALA	0	-0.009	-0.014	23.387	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	94	THR	0	-0.024	-0.020	19.132	0.002	0.002	0.000	0.000	0.000	0.000
54	B	95	GLN	0	0.039	0.023	15.919	-0.035	-0.035	0.000	0.000	0.000	0.000
55	B	96	LYS	1	0.914	0.973	19.962	0.136	0.136	0.000	0.000	0.000	0.000
56	B	97	ARG	1	0.910	0.960	22.206	0.129	0.129	0.000	0.000	0.000	0.000
57	B	98	LEU	0	-0.005	-0.002	15.636	0.003	0.003	0.000	0.000	0.000	0.000
58	B	99	VAL	0	0.014	0.011	18.629	-0.022	-0.022	0.000	0.000	0.000	0.000
59	B	100	GLU	-1	-0.897	-0.956	19.886	-0.167	-0.167	0.000	0.000	0.000	0.000
60	B	101	THR	0	-0.032	-0.013	18.943	0.014	0.014	0.000	0.000	0.000	0.000
61	B	102	ALA	0	0.052	0.035	16.928	0.003	0.003	0.000	0.000	0.000	0.000
62	B	103	SER	0	-0.096	-0.074	18.670	0.002	0.002	0.000	0.000	0.000	0.000
63	B	104	SER	0	-0.112	-0.062	21.855	0.019	0.019	0.000	0.000	0.000	0.000
64	B	105	GLY	0	0.031	0.018	20.072	0.019	0.019	0.000	0.000	0.000	0.000
65	B	106	GLU	-1	-0.989	-0.976	17.990	-0.161	-0.161	0.000	0.000	0.000	0.000
66	B	107	PHE	0	-0.002	-0.025	12.153	-0.042	-0.042	0.000	0.000	0.000	0.000
67	B	108	VAL	0	0.010	0.017	13.572	0.074	0.074	0.000	0.000	0.000	0.000
68	B	109	ARG	1	0.830	0.877	5.706	-0.787	-0.787	0.000	0.000	0.000	0.000
69	B	110	CYS	0	-0.098	-0.041	11.128	0.136	0.136	0.000	0.000	0.000	0.000
70	B	111	ASP	-1	-0.850	-0.915	10.777	0.127	0.127	0.000	0.000	0.000	0.000
71	B	112	VAL	0	-0.065	-0.033	12.654	0.005	0.005	0.000	0.000	0.000	0.000
72	B	113	GLU	-1	-0.939	-0.973	14.457	-0.032	-0.032	0.000	0.000	0.000	0.000
73	B	114	ILE	0	-0.040	-0.018	13.954	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	115	LEU	0	-0.055	-0.029	17.591	0.029	0.029	0.000	0.000	0.000	0.000
75	B	116	GLY	0	0.041	0.005	16.246	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	117	LYS	1	0.959	1.000	16.066	0.037	0.037	0.000	0.000	0.000	0.000
77	B	118	SER	0	0.021	-0.003	18.027	0.015	0.015	0.000	0.000	0.000	0.000
78	B	119	GLY	0	0.024	0.008	20.548	0.021	0.021	0.000	0.000	0.000	0.000
79	B	120	GLY	0	0.012	0.009	20.885	0.009	0.009	0.000	0.000	0.000	0.000
80	B	121	ARG	1	0.813	0.911	22.290	0.135	0.135	0.000	0.000	0.000	0.000
81	B	122	GLU	-1	-0.917	-0.951	19.825	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	123	VAL	0	-0.001	-0.011	19.051	-0.033	-0.033	0.000	0.000	0.000	0.000
83	B	124	ILE	0	-0.041	-0.009	12.881	0.023	0.023	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.036	0.016	13.991	-0.033	-0.033	0.000	0.000	0.000	0.000
85	B	126	VAL	0	-0.044	-0.030	9.532	0.000	0.000	0.000	0.000	0.000	0.000
86	B	127	ASP	-1	-0.805	-0.869	5.577	0.186	0.186	0.000	0.000	0.000	0.000
87	B	128	PHE	0	0.018	-0.017	7.591	-0.462	-0.462	0.000	0.000	0.000	0.000
88	B	129	SER	0	-0.002	-0.007	7.695	0.080	0.080	0.000	0.000	0.000	0.000
89	B	130	LEU	0	0.011	0.010	9.877	-0.039	-0.039	0.000	0.000	0.000	0.000
90	B	131	LEU	0	-0.003	-0.001	9.216	0.117	0.117	0.000	0.000	0.000	0.000
91	B	132	PRO	0	0.016	0.011	13.183	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	133	ILE	0	-0.016	0.004	15.289	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	134	CYS	0	-0.004	-0.001	17.761	0.032	0.032	0.000	0.000	0.000	0.000
94	B	135	ASN	0	0.003	-0.003	20.910	-0.019	-0.019	0.000	0.000	0.000	0.000
95	B	136	GLU	-1	-0.930	-0.978	23.623	-0.180	-0.180	0.000	0.000	0.000	0.000
96	B	137	GLU	-1	-0.962	-0.986	25.333	-0.140	-0.140	0.000	0.000	0.000	0.000
97	B	138	GLY	0	-0.009	0.007	23.624	0.011	0.011	0.000	0.000	0.000	0.000
98	B	139	SER	0	-0.057	-0.029	23.923	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	140	ILE	0	0.004	0.004	20.146	-0.022	-0.022	0.000	0.000	0.000	0.000
100	B	141	VAL	0	-0.043	-0.030	21.863	0.021	0.021	0.000	0.000	0.000	0.000
101	B	142	TYR	0	-0.043	-0.019	19.009	0.008	0.008	0.000	0.000	0.000	0.000
102	B	143	LEU	0	-0.016	0.000	16.759	0.003	0.003	0.000	0.000	0.000	0.000
103	B	144	LEU	0	-0.001	0.005	10.553	0.028	0.028	0.000	0.000	0.000	0.000
104	B	145	ALA	0	-0.027	-0.003	12.323	-0.049	-0.049	0.000	0.000	0.000	0.000
105	B	146	GLU	-1	-0.869	-0.953	6.811	-3.229	-3.229	0.000	0.000	0.000	0.000
106	B	147	GLY	0	0.012	-0.011	7.714	0.246	0.246	0.000	0.000	0.000	0.000
107	B	148	ARG	1	0.891	0.953	2.493	0.841	1.759	0.878	-0.485	-1.310	-0.002
108	B	149	ASN	0	0.073	0.047	6.859	0.408	0.408	0.000	0.000	0.000	0.000
109	B	150	ILE	0	-0.068	-0.042	7.692	0.230	0.230	0.000	0.000	0.000	0.000
110	B	151	THR	0	-0.052	-0.026	9.854	0.103	0.103	0.000	0.000	0.000	0.000
111	B	152	ASP	-1	-0.885	-0.937	11.709	0.205	0.205	0.000	0.000	0.000	0.000
112	B	153	LYS	1	0.893	0.963	7.262	-1.032	-1.032	0.000	0.000	0.000	0.000
113	B	154	LYS	1	0.941	0.967	10.124	-0.846	-0.846	0.000	0.000	0.000	0.000
114	B	155	LYS	1	0.960	0.972	11.583	-0.240	-0.240	0.000	0.000	0.000	0.000
115	B	156	ALA	0	-0.024	-0.019	11.474	0.058	0.058	0.000	0.000	0.000	0.000
116	B	157	GLU	-1	-0.917	-0.951	13.616	0.300	0.300	0.000	0.000	0.000	0.000
117	B	158	ALA	0	-0.014	0.006	14.643	0.099	0.099	0.000	0.000	0.000	0.000
118	B	159	MET	0	0.017	-0.010	13.590	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	160	LEU	0	0.006	0.012	17.456	-0.048	-0.048	0.000	0.000	0.000	0.000
120	B	161	ALA	0	0.009	0.007	20.833	0.001	0.001	0.000	0.000	0.000	0.000
121	B	162	LEU	0	0.004	-0.001	23.515	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	163	LYS	1	0.962	0.987	26.860	-0.100	-0.100	0.000	0.000	0.000	0.000

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