FMO DATABASE

FMODB ID: 2216R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-973299.674917
FMO2-HF: Nuclear repulsion	926446.699209
FMO2-HF: Total energy	-46852.975708
FMO2-MP2: Total energy	-46990.775469

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.
-3.138	-0.979	0.082	-1.012	-1.229	0.004

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 : 0.008 / q_NPA : 0.001

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	0.037	0.024	3.797	-0.936	0.763	0.007	-0.900	-0.806	0.004
4	B	45	GLU	-1	-0.891	-0.930	6.220	-0.259	-0.259	0.000	0.000	0.000	0.000
5	B	46	PHE	0	-0.020	-0.009	8.286	0.256	0.256	0.000	0.000	0.000	0.000
6	B	47	VAL	0	0.018	0.000	10.408	-0.235	-0.235	0.000	0.000	0.000	0.000
7	B	48	GLY	0	0.022	0.007	12.531	0.152	0.152	0.000	0.000	0.000	0.000
8	B	49	LEU	0	-0.032	0.008	15.207	-0.076	-0.076	0.000	0.000	0.000	0.000
9	B	50	LEU	0	-0.009	0.004	17.916	0.058	0.058	0.000	0.000	0.000	0.000
10	B	51	ASP	-1	-0.705	-0.853	20.467	-0.282	-0.282	0.000	0.000	0.000	0.000
11	B	52	ALA	0	0.032	0.016	22.257	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	53	HIS	0	-0.049	-0.002	23.671	0.010	0.010	0.000	0.000	0.000	0.000
13	B	54	GLY	0	0.037	0.004	21.585	0.007	0.007	0.000	0.000	0.000	0.000
14	B	55	ASN	0	-0.124	-0.076	22.613	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	56	VAL	0	0.013	-0.001	20.691	-0.024	-0.024	0.000	0.000	0.000	0.000
16	B	57	LEU	0	-0.027	0.000	21.520	0.040	0.040	0.000	0.000	0.000	0.000
17	B	58	GLU	-1	-0.802	-0.891	19.254	-0.320	-0.320	0.000	0.000	0.000	0.000
18	B	59	VAL	0	-0.006	-0.016	16.883	-0.045	-0.045	0.000	0.000	0.000	0.000
19	B	60	ASN	0	-0.005	-0.008	12.019	0.075	0.075	0.000	0.000	0.000	0.000
20	B	61	GLN	0	-0.002	-0.024	16.159	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	62	VAL	0	0.033	0.020	12.437	0.033	0.033	0.000	0.000	0.000	0.000
22	B	63	ALA	0	0.035	0.024	14.241	0.031	0.031	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.012	0.006	15.738	0.048	0.048	0.000	0.000	0.000	0.000
24	B	65	GLU	-1	-0.863	-0.923	18.511	-0.242	-0.242	0.000	0.000	0.000	0.000
25	B	66	GLY	0	0.004	0.001	16.988	0.035	0.035	0.000	0.000	0.000	0.000
26	B	67	GLY	0	0.010	-0.003	18.015	0.031	0.031	0.000	0.000	0.000	0.000
27	B	68	GLY	0	-0.037	-0.011	20.301	0.029	0.029	0.000	0.000	0.000	0.000
28	B	69	ILE	0	-0.073	-0.018	21.012	0.019	0.019	0.000	0.000	0.000	0.000
29	B	70	THR	0	-0.016	-0.042	23.058	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	71	LEU	0	0.026	0.013	21.748	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	72	GLU	-1	-0.853	-0.943	24.407	-0.239	-0.239	0.000	0.000	0.000	0.000
32	B	73	GLU	-1	-0.850	-0.889	26.733	-0.199	-0.199	0.000	0.000	0.000	0.000
33	B	74	ILE	0	-0.020	-0.010	21.731	0.007	0.007	0.000	0.000	0.000	0.000
34	B	75	ARG	1	0.835	0.908	24.898	0.278	0.278	0.000	0.000	0.000	0.000
35	B	76	GLY	0	-0.014	-0.017	26.106	0.023	0.023	0.000	0.000	0.000	0.000
36	B	77	LYS	1	0.779	0.896	26.583	0.230	0.230	0.000	0.000	0.000	0.000
37	B	78	PRO	0	0.028	0.016	24.840	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	79	PHE	0	0.054	0.027	15.748	0.012	0.012	0.000	0.000	0.000	0.000
39	B	80	TRP	0	0.017	-0.001	21.666	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	81	LYS	1	0.817	0.876	22.764	0.192	0.192	0.000	0.000	0.000	0.000
41	B	82	ALA	0	0.022	0.037	21.467	0.017	0.017	0.000	0.000	0.000	0.000
42	B	83	ARG	1	0.872	0.913	22.711	0.190	0.190	0.000	0.000	0.000	0.000
43	B	84	TRP	0	0.009	0.001	18.001	0.009	0.009	0.000	0.000	0.000	0.000
44	B	85	TRP	0	0.072	0.034	14.661	0.031	0.031	0.000	0.000	0.000	0.000
45	B	86	GLN	0	-0.101	-0.045	21.271	0.038	0.038	0.000	0.000	0.000	0.000
46	B	87	ILE	0	0.023	0.037	20.529	0.019	0.019	0.000	0.000	0.000	0.000
47	B	88	SER	0	-0.018	-0.015	24.821	0.024	0.024	0.000	0.000	0.000	0.000
48	B	89	LYS	1	1.026	0.992	26.111	0.096	0.096	0.000	0.000	0.000	0.000
49	B	90	LYS	1	0.971	0.992	25.812	0.081	0.081	0.000	0.000	0.000	0.000
50	B	91	THR	0	0.021	0.015	21.474	0.003	0.003	0.000	0.000	0.000	0.000
51	B	92	GLU	-1	-0.784	-0.847	21.973	-0.201	-0.201	0.000	0.000	0.000	0.000
52	B	93	ALA	0	-0.017	-0.021	23.716	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	94	THR	0	-0.027	-0.020	19.393	0.002	0.002	0.000	0.000	0.000	0.000
54	B	95	GLN	0	0.029	0.012	16.003	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	96	LYS	1	0.851	0.921	20.153	0.166	0.166	0.000	0.000	0.000	0.000
56	B	97	ARG	1	0.848	0.915	22.225	0.170	0.170	0.000	0.000	0.000	0.000
57	B	98	LEU	0	-0.019	0.006	15.611	0.003	0.003	0.000	0.000	0.000	0.000
58	B	99	VAL	0	0.048	0.020	18.819	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	100	GLU	-1	-0.809	-0.877	20.244	-0.181	-0.181	0.000	0.000	0.000	0.000
60	B	101	THR	0	-0.041	-0.024	18.963	0.018	0.018	0.000	0.000	0.000	0.000
61	B	102	ALA	0	0.041	0.029	17.218	0.008	0.008	0.000	0.000	0.000	0.000
62	B	103	SER	0	-0.072	-0.050	18.900	0.010	0.010	0.000	0.000	0.000	0.000
63	B	104	SER	0	-0.108	-0.067	22.165	0.019	0.019	0.000	0.000	0.000	0.000
64	B	105	GLY	0	0.035	0.018	20.239	0.020	0.020	0.000	0.000	0.000	0.000
65	B	106	GLU	-1	-0.990	-0.984	17.994	-0.210	-0.210	0.000	0.000	0.000	0.000
66	B	107	PHE	0	0.009	-0.013	12.117	-0.043	-0.043	0.000	0.000	0.000	0.000
67	B	108	VAL	0	-0.009	0.005	13.835	0.062	0.062	0.000	0.000	0.000	0.000
68	B	109	ARG	1	0.857	0.882	4.795	0.120	0.154	-0.001	-0.001	-0.031	0.000
69	B	110	CYS	0	-0.065	-0.023	11.059	0.152	0.152	0.000	0.000	0.000	0.000
70	B	111	ASP	-1	-0.777	-0.875	10.040	-0.242	-0.242	0.000	0.000	0.000	0.000
71	B	112	VAL	0	-0.057	-0.029	12.364	0.054	0.054	0.000	0.000	0.000	0.000
72	B	113	GLU	-1	-0.936	-0.972	14.782	-0.122	-0.122	0.000	0.000	0.000	0.000
73	B	114	ILE	0	-0.020	-0.014	14.494	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	115	LEU	0	-0.034	-0.008	18.087	0.020	0.020	0.000	0.000	0.000	0.000
75	B	116	GLY	0	0.020	-0.008	16.352	-0.018	-0.018	0.000	0.000	0.000	0.000
76	B	117	LYS	1	0.905	0.977	16.390	0.097	0.097	0.000	0.000	0.000	0.000
77	B	118	SER	0	-0.012	-0.037	18.440	0.013	0.013	0.000	0.000	0.000	0.000
78	B	119	GLY	0	0.014	0.015	20.936	0.021	0.021	0.000	0.000	0.000	0.000
79	B	120	GLY	0	0.004	0.005	21.300	0.011	0.011	0.000	0.000	0.000	0.000
80	B	121	ARG	1	0.829	0.908	22.637	0.148	0.148	0.000	0.000	0.000	0.000
81	B	122	GLU	-1	-0.845	-0.911	20.674	-0.094	-0.094	0.000	0.000	0.000	0.000
82	B	123	VAL	0	-0.003	-0.007	18.960	-0.029	-0.029	0.000	0.000	0.000	0.000
83	B	124	ILE	0	-0.031	-0.007	13.144	0.021	0.021	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.058	0.037	14.102	-0.032	-0.032	0.000	0.000	0.000	0.000
85	B	126	VAL	0	-0.038	-0.040	10.267	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	127	ASP	-1	-0.823	-0.871	6.620	-0.570	-0.570	0.000	0.000	0.000	0.000
87	B	128	PHE	0	0.040	0.001	8.084	-0.366	-0.366	0.000	0.000	0.000	0.000
88	B	129	SER	0	0.000	-0.019	8.171	0.035	0.035	0.000	0.000	0.000	0.000
89	B	130	LEU	0	-0.025	-0.010	10.249	0.022	0.022	0.000	0.000	0.000	0.000
90	B	131	LEU	0	-0.010	-0.001	9.064	0.087	0.087	0.000	0.000	0.000	0.000
91	B	132	PRO	0	0.001	0.003	13.288	0.016	0.016	0.000	0.000	0.000	0.000
92	B	133	ILE	0	-0.035	-0.005	15.724	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	134	CYS	0	-0.015	-0.005	18.149	0.026	0.026	0.000	0.000	0.000	0.000
94	B	135	ASN	0	-0.038	-0.042	21.201	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	136	GLU	-1	-0.935	-0.981	23.563	-0.160	-0.160	0.000	0.000	0.000	0.000
96	B	137	GLU	-1	-0.911	-0.936	25.338	-0.141	-0.141	0.000	0.000	0.000	0.000
97	B	138	GLY	0	-0.007	0.000	23.443	0.011	0.011	0.000	0.000	0.000	0.000
98	B	139	SER	0	-0.034	-0.017	23.810	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	140	ILE	0	-0.011	-0.001	20.205	-0.016	-0.016	0.000	0.000	0.000	0.000
100	B	141	VAL	0	-0.039	-0.023	22.188	0.021	0.021	0.000	0.000	0.000	0.000
101	B	142	TYR	0	-0.046	-0.027	19.680	0.011	0.011	0.000	0.000	0.000	0.000
102	B	143	LEU	0	0.010	0.010	17.357	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	144	LEU	0	0.007	0.012	10.862	0.019	0.019	0.000	0.000	0.000	0.000
104	B	145	ALA	0	-0.004	0.005	13.195	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	146	GLU	-1	-0.858	-0.946	8.039	-2.413	-2.413	0.000	0.000	0.000	0.000
106	B	147	GLY	0	0.044	0.014	7.805	0.179	0.179	0.000	0.000	0.000	0.000
107	B	148	ARG	1	0.808	0.891	3.042	1.326	1.752	0.076	-0.111	-0.392	0.000
108	B	149	ASN	0	0.049	0.024	7.137	0.233	0.233	0.000	0.000	0.000	0.000
109	B	150	ILE	0	-0.079	-0.042	7.771	0.112	0.112	0.000	0.000	0.000	0.000
110	B	151	THR	0	0.005	-0.009	10.173	0.104	0.104	0.000	0.000	0.000	0.000
111	B	152	ASP	-1	-0.852	-0.917	11.385	0.045	0.045	0.000	0.000	0.000	0.000
112	B	153	LYS	1	0.792	0.924	7.335	-0.068	-0.068	0.000	0.000	0.000	0.000
113	B	154	LYS	1	0.925	0.960	9.766	-0.703	-0.703	0.000	0.000	0.000	0.000
114	B	155	LYS	1	0.852	0.918	11.380	-0.135	-0.135	0.000	0.000	0.000	0.000
115	B	156	ALA	0	-0.035	-0.027	11.772	0.071	0.071	0.000	0.000	0.000	0.000
116	B	157	GLU	-1	-0.846	-0.908	13.884	0.190	0.190	0.000	0.000	0.000	0.000
117	B	158	ALA	0	-0.012	-0.004	14.173	0.084	0.084	0.000	0.000	0.000	0.000
118	B	159	MET	0	-0.017	-0.021	13.130	0.009	0.009	0.000	0.000	0.000	0.000
119	B	160	LEU	0	-0.005	0.001	17.039	-0.044	-0.044	0.000	0.000	0.000	0.000
120	B	161	ALA	0	0.014	0.011	20.225	0.009	0.009	0.000	0.000	0.000	0.000
121	B	162	LEU	0	0.011	-0.004	23.036	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	163	LYS	1	0.947	0.987	26.426	-0.077	-0.077	0.000	0.000	0.000	0.000

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