FMO DATABASE

FMODB ID: 149RZ

Calculation Name: 3WTS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WTS

Chain ID: B

ChEMBL ID:

UniProt ID: P14921

Base Structure: X-ray

Registration Date: 2023-03-14

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1189013.970457
FMO2-HF: Nuclear repulsion	1134947.007043
FMO2-HF: Total energy	-54066.963415
FMO2-MP2: Total energy	-54222.963285

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:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

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.
-2.437	0.584	0.018	-1.333	-1.706	0.002

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.013

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	4	VAL	0	0.001	-0.002	3.130	-2.133	0.281	0.011	-1.146	-1.279	0.003
4	B	5	VAL	0	-0.039	-0.002	3.758	-1.428	-0.892	0.008	-0.178	-0.366	-0.001
5	B	6	PRO	0	0.070	0.017	5.197	0.291	0.291	0.000	0.000	0.000	0.000
6	B	7	ASP	-1	-0.881	-0.912	8.133	-0.548	-0.548	0.000	0.000	0.000	0.000
7	B	8	GLN	0	0.043	-0.007	8.870	0.076	0.076	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.740	0.843	11.004	0.197	0.197	0.000	0.000	0.000	0.000
9	B	10	SER	0	0.031	0.000	14.265	0.030	0.030	0.000	0.000	0.000	0.000
10	B	11	LYS	1	0.844	0.910	9.672	0.695	0.695	0.000	0.000	0.000	0.000
11	B	12	PHE	0	-0.010	-0.005	13.598	0.027	0.027	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.889	-0.927	16.017	-0.140	-0.140	0.000	0.000	0.000	0.000
13	B	14	ASN	0	-0.039	-0.017	16.656	0.016	0.016	0.000	0.000	0.000	0.000
14	B	15	GLU	-1	-0.814	-0.896	13.417	-0.478	-0.478	0.000	0.000	0.000	0.000
15	B	16	GLU	-1	-0.794	-0.909	17.298	-0.147	-0.147	0.000	0.000	0.000	0.000
16	B	17	PHE	0	-0.041	-0.018	15.484	0.022	0.022	0.000	0.000	0.000	0.000
17	B	18	PHE	0	0.073	0.031	12.617	0.026	0.026	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.910	0.978	18.444	0.214	0.214	0.000	0.000	0.000	0.000
19	B	20	LYS	1	0.803	0.899	21.598	0.157	0.157	0.000	0.000	0.000	0.000
20	B	21	LEU	0	-0.034	-0.026	19.357	0.019	0.019	0.000	0.000	0.000	0.000
21	B	22	SER	0	0.018	0.010	21.749	0.005	0.005	0.000	0.000	0.000	0.000
22	B	23	ARG	1	0.939	0.970	23.680	0.090	0.090	0.000	0.000	0.000	0.000
23	B	24	GLU	-1	-0.808	-0.911	26.926	-0.045	-0.045	0.000	0.000	0.000	0.000
24	B	25	CYS	0	-0.100	-0.033	26.469	0.000	0.000	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.813	-0.917	28.725	-0.040	-0.040	0.000	0.000	0.000	0.000
26	B	27	ILE	0	-0.084	-0.026	26.659	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.864	0.914	28.706	0.039	0.039	0.000	0.000	0.000	0.000
28	B	29	TYR	0	0.056	0.055	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	30	THR	0	-0.006	-0.027	26.218	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	31	GLY	0	0.047	0.031	28.910	0.001	0.001	0.000	0.000	0.000	0.000
31	B	32	PHE	0	0.036	0.002	29.993	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	33	ARG	1	0.971	0.981	30.463	0.027	0.027	0.000	0.000	0.000	0.000
33	B	34	ASP	-1	-0.918	-0.943	34.008	0.003	0.003	0.000	0.000	0.000	0.000
34	B	35	ARG	1	0.832	0.906	35.797	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	36	PRO	0	0.014	0.000	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	37	HIS	0	0.042	-0.009	38.188	0.001	0.001	0.000	0.000	0.000	0.000
37	B	38	GLU	-1	-0.928	-0.968	39.769	0.015	0.015	0.000	0.000	0.000	0.000
38	B	39	GLU	-1	-0.701	-0.817	37.507	0.019	0.019	0.000	0.000	0.000	0.000
39	B	40	ARG	1	0.774	0.890	32.605	0.007	0.007	0.000	0.000	0.000	0.000
40	B	41	GLN	0	0.040	0.022	35.346	0.000	0.000	0.000	0.000	0.000	0.000
41	B	42	THR	0	-0.010	0.003	36.635	0.003	0.003	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.832	0.906	33.132	-0.023	-0.023	0.000	0.000	0.000	0.000
43	B	44	PHE	0	0.042	0.025	30.023	0.005	0.005	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.060	0.035	32.070	0.002	0.002	0.000	0.000	0.000	0.000
45	B	46	ASN	0	-0.043	-0.050	33.606	0.002	0.002	0.000	0.000	0.000	0.000
46	B	47	ALA	0	0.020	0.034	28.986	0.005	0.005	0.000	0.000	0.000	0.000
47	B	48	CYS	0	0.031	0.011	29.199	0.005	0.005	0.000	0.000	0.000	0.000
48	B	49	ARG	1	0.845	0.930	30.166	-0.028	-0.028	0.000	0.000	0.000	0.000
49	B	50	ASP	-1	-0.866	-0.915	28.757	0.070	0.070	0.000	0.000	0.000	0.000
50	B	51	GLY	0	-0.010	-0.009	26.663	0.010	0.010	0.000	0.000	0.000	0.000
51	B	52	ARG	1	0.826	0.907	24.366	-0.060	-0.060	0.000	0.000	0.000	0.000
52	B	53	SER	0	0.013	-0.010	24.491	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	54	GLU	-1	-0.952	-0.963	24.026	0.021	0.021	0.000	0.000	0.000	0.000
54	B	55	ILE	0	0.021	0.016	24.385	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	56	ALA	0	0.005	0.010	24.015	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	57	PHE	0	0.024	0.006	21.490	0.006	0.006	0.000	0.000	0.000	0.000
57	B	58	VAL	0	-0.019	-0.010	26.094	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	59	ALA	0	-0.012	-0.001	28.114	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	60	THR	0	-0.024	-0.015	23.112	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.002	0.012	25.003	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	62	THR	0	-0.003	0.003	19.573	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	63	ASN	0	-0.052	-0.050	21.857	0.021	0.021	0.000	0.000	0.000	0.000
63	B	64	LEU	0	0.033	0.017	17.915	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	65	SER	0	-0.027	0.001	18.977	0.016	0.016	0.000	0.000	0.000	0.000
65	B	66	LEU	0	-0.027	-0.015	19.279	0.004	0.004	0.000	0.000	0.000	0.000
66	B	67	GLN	0	0.033	-0.001	19.279	0.028	0.028	0.000	0.000	0.000	0.000
67	B	68	PHE	0	-0.057	-0.027	21.295	0.002	0.002	0.000	0.000	0.000	0.000
68	B	69	PHE	0	-0.014	-0.009	21.762	0.002	0.002	0.000	0.000	0.000	0.000
69	B	70	PRO	0	0.018	0.020	20.796	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	71	ALA	0	-0.002	0.007	15.769	0.025	0.025	0.000	0.000	0.000	0.000
71	B	81	PRO	0	0.031	0.000	29.326	0.001	0.001	0.000	0.000	0.000	0.000
72	B	82	SER	0	-0.027	0.004	26.417	0.007	0.007	0.000	0.000	0.000	0.000
73	B	83	ARG	1	0.919	0.939	29.410	-0.061	-0.061	0.000	0.000	0.000	0.000
74	B	84	GLU	-1	-0.797	-0.878	26.487	0.046	0.046	0.000	0.000	0.000	0.000
75	B	85	TYR	0	-0.020	-0.023	22.774	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	86	VAL	0	-0.019	-0.018	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	87	ASP	-1	-0.832	-0.912	29.977	0.019	0.019	0.000	0.000	0.000	0.000
78	B	88	LEU	0	-0.050	-0.047	33.141	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	89	GLU	-1	-0.928	-0.956	36.508	0.022	0.022	0.000	0.000	0.000	0.000
80	B	90	ARG	1	0.852	0.939	31.873	0.002	0.002	0.000	0.000	0.000	0.000
81	B	91	GLU	-1	-0.774	-0.888	37.893	-0.011	-0.011	0.000	0.000	0.000	0.000
82	B	92	ALA	0	0.001	0.020	39.664	0.002	0.002	0.000	0.000	0.000	0.000
83	B	93	GLY	0	-0.017	0.001	40.874	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	94	LYS	1	0.811	0.902	36.346	0.011	0.011	0.000	0.000	0.000	0.000
85	B	95	VAL	0	0.041	0.018	32.320	0.003	0.003	0.000	0.000	0.000	0.000
86	B	96	TYR	0	-0.079	-0.054	31.275	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	97	LEU	0	-0.025	-0.003	27.245	0.007	0.007	0.000	0.000	0.000	0.000
88	B	98	LYS	1	0.884	0.925	23.517	-0.035	-0.035	0.000	0.000	0.000	0.000
89	B	99	ALA	0	0.006	-0.004	20.785	0.014	0.014	0.000	0.000	0.000	0.000
90	B	100	PRO	0	0.030	0.052	16.764	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	101	MET	0	-0.035	-0.018	14.630	0.016	0.016	0.000	0.000	0.000	0.000
92	B	102	ILE	0	0.001	-0.002	8.116	-0.024	-0.024	0.000	0.000	0.000	0.000
93	B	103	LEU	0	-0.013	0.003	11.392	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	104	ASN	0	-0.027	-0.023	9.378	-0.053	-0.053	0.000	0.000	0.000	0.000
95	B	105	GLY	0	0.028	0.021	6.576	-0.171	-0.171	0.000	0.000	0.000	0.000
96	B	106	VAL	0	0.020	-0.009	7.318	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	107	CYS	0	-0.073	-0.004	10.216	0.113	0.113	0.000	0.000	0.000	0.000
98	B	108	VAL	0	-0.022	-0.007	12.550	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	109	ILE	0	-0.011	0.000	16.166	0.039	0.039	0.000	0.000	0.000	0.000
100	B	110	TRP	0	-0.018	-0.015	19.426	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	111	LYS	1	0.809	0.863	21.745	0.044	0.044	0.000	0.000	0.000	0.000
102	B	112	GLY	0	0.082	0.043	25.394	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	113	TRP	0	-0.040	-0.010	28.565	0.010	0.010	0.000	0.000	0.000	0.000
104	B	114	ILE	0	-0.016	-0.015	29.790	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	115	ASP	-1	-0.777	-0.886	33.620	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	116	LEU	0	-0.019	-0.013	36.245	0.000	0.000	0.000	0.000	0.000	0.000
107	B	117	HIS	1	0.826	0.907	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	118	ARG	1	0.816	0.881	37.969	0.019	0.019	0.000	0.000	0.000	0.000
109	B	119	LEU	0	-0.079	-0.025	34.448	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	120	ASP	-1	-0.798	-0.889	32.987	-0.025	-0.025	0.000	0.000	0.000	0.000
111	B	121	GLY	0	0.054	0.034	32.844	0.005	0.005	0.000	0.000	0.000	0.000
112	B	122	MET	0	-0.036	-0.008	30.709	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	123	GLY	0	0.048	0.011	27.074	0.008	0.008	0.000	0.000	0.000	0.000
114	B	124	CYS	0	-0.114	-0.042	24.352	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	125	LEU	0	0.003	0.001	17.747	0.008	0.008	0.000	0.000	0.000	0.000
116	B	126	GLU	-1	-0.794	-0.880	20.330	-0.044	-0.044	0.000	0.000	0.000	0.000
117	B	127	PHE	0	0.008	-0.006	13.544	0.009	0.009	0.000	0.000	0.000	0.000
118	B	128	ASP	-1	-0.807	-0.905	15.525	0.042	0.042	0.000	0.000	0.000	0.000
119	B	129	GLU	-1	-0.796	-0.890	15.607	-0.108	-0.108	0.000	0.000	0.000	0.000
120	B	130	GLU	-1	-0.949	-0.965	16.252	0.060	0.060	0.000	0.000	0.000	0.000
121	B	131	ARG	1	0.841	0.905	11.306	-0.284	-0.284	0.000	0.000	0.000	0.000
122	B	132	ALA	0	0.020	0.005	11.453	0.039	0.039	0.000	0.000	0.000	0.000
123	B	133	GLN	0	0.001	0.008	11.093	0.021	0.021	0.000	0.000	0.000	0.000
124	B	134	GLN	0	0.002	-0.009	12.095	0.060	0.060	0.000	0.000	0.000	0.000
125	B	135	GLU	-1	-0.814	-0.885	6.903	0.992	0.992	0.000	0.000	0.000	0.000
126	B	136	ASP	-1	-0.886	-0.951	7.721	-0.208	-0.208	0.000	0.000	0.000	0.000
127	B	137	ALA	0	-0.032	-0.010	8.763	0.014	0.014	0.000	0.000	0.000	0.000
128	B	138	LEU	0	-0.073	-0.034	6.587	0.054	0.054	0.000	0.000	0.000	0.000
129	B	139	ALA	0	-0.043	-0.016	4.461	0.196	0.267	-0.001	-0.009	-0.061	0.000
130	B	140	GLN	0	-0.070	-0.016	5.996	-0.203	-0.203	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)