FMO DATABASE

FMODB ID: 49GQN

Calculation Name: 1WT5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WT5

Chain ID: C

ChEMBL ID:

UniProt ID: P23083

Base Structure: X-ray

Registration Date: 2023-06-26

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-853964.321824
FMO2-HF: Nuclear repulsion	811452.559857
FMO2-HF: Total energy	-42511.761967
FMO2-MP2: Total energy	-42636.219999

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(C:1:ASP)

Summations of interaction energy for fragment #1(C:1:ASP)

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.
-7.812	-4.406	14.443	-7.902	-9.949	0.02

Interaction energy analysis for fragmet #1(C:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.894 / q_NPA : -0.956

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	C	3	VAL	0	0.004	-0.005	3.768	-2.250	-0.166	-0.010	-0.998	-1.077	0.007
4	C	4	MET	0	-0.001	0.008	6.282	-2.669	-2.669	0.000	0.000	0.000	0.000
5	C	5	THR	0	-0.038	-0.029	8.914	-0.552	-0.552	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.024	-0.003	12.167	0.593	0.593	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.049	0.011	15.226	-0.370	-0.370	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.065	0.022	18.724	-0.041	-0.041	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.066	0.010	16.191	0.272	0.272	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.042	-0.009	19.974	-0.092	-0.092	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.009	-0.023	23.514	-0.046	-0.046	0.000	0.000	0.000	0.000
12	C	12	PRO	0	0.022	0.006	25.620	-0.087	-0.087	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.008	0.002	28.166	-0.101	-0.101	0.000	0.000	0.000	0.000
14	C	14	THR	0	0.022	-0.006	30.821	-0.168	-0.168	0.000	0.000	0.000	0.000
15	C	15	PRO	0	-0.038	-0.033	34.545	0.034	0.034	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.044	0.033	34.544	-0.281	-0.281	0.000	0.000	0.000	0.000
17	C	17	GLU	-1	-0.913	-0.953	33.193	8.555	8.555	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.101	-0.040	30.533	0.278	0.278	0.000	0.000	0.000	0.000
19	C	19	ALA	0	0.043	0.039	26.692	0.017	0.017	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.069	-0.049	24.057	0.106	0.106	0.000	0.000	0.000	0.000
21	C	21	ILE	0	0.009	0.015	18.409	0.066	0.066	0.000	0.000	0.000	0.000
22	C	22	SER	0	0.000	0.007	18.813	0.022	0.022	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.066	-0.023	12.923	0.665	0.665	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.983	1.009	13.180	-19.560	-19.560	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.045	0.013	8.975	0.487	0.487	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.026	0.003	6.795	-0.183	-0.183	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.025	0.000	8.023	-1.953	-1.953	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.009	0.015	9.670	1.187	1.187	0.000	0.000	0.000	0.000
29	C	29	ILE	0	0.029	0.013	7.833	1.977	1.977	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.012	0.017	10.239	-0.537	-0.537	0.000	0.000	0.000	0.000
31	C	31	HIS	0	0.025	0.003	10.798	-0.511	-0.511	0.000	0.000	0.000	0.000
32	C	32	ASN	0	0.038	0.019	12.842	-1.239	-1.239	0.000	0.000	0.000	0.000
33	C	33	ASN	0	-0.048	-0.015	15.119	-0.941	-0.941	0.000	0.000	0.000	0.000
34	C	34	GLY	0	0.023	-0.003	16.573	-0.879	-0.879	0.000	0.000	0.000	0.000
35	C	35	ILE	0	-0.065	-0.027	15.383	-0.507	-0.507	0.000	0.000	0.000	0.000
36	C	36	THR	0	0.030	0.019	13.123	1.291	1.291	0.000	0.000	0.000	0.000
37	C	37	TYR	0	-0.019	-0.003	10.794	-1.215	-1.215	0.000	0.000	0.000	0.000
38	C	38	LEU	0	0.011	0.007	11.071	1.575	1.575	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.899	-0.937	12.383	17.411	17.411	0.000	0.000	0.000	0.000
40	C	40	TRP	0	0.006	0.002	13.738	1.080	1.080	0.000	0.000	0.000	0.000
41	C	41	TYR	0	-0.032	-0.042	13.063	-0.980	-0.980	0.000	0.000	0.000	0.000
42	C	42	LEU	0	0.006	0.006	17.374	0.115	0.115	0.000	0.000	0.000	0.000
43	C	43	GLN	0	-0.009	-0.004	19.489	0.335	0.335	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.939	0.983	21.377	-10.925	-10.925	0.000	0.000	0.000	0.000
45	C	45	PRO	0	-0.003	-0.025	25.025	0.256	0.256	0.000	0.000	0.000	0.000
46	C	46	GLY	0	-0.011	-0.004	25.660	-0.345	-0.345	0.000	0.000	0.000	0.000
47	C	47	GLN	0	-0.014	0.011	25.218	0.039	0.039	0.000	0.000	0.000	0.000
48	C	48	SER	0	-0.008	-0.015	21.445	0.424	0.424	0.000	0.000	0.000	0.000
49	C	49	PRO	0	0.006	-0.002	17.297	-0.370	-0.370	0.000	0.000	0.000	0.000
50	C	50	GLN	0	-0.008	0.004	19.667	-0.283	-0.283	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.012	0.001	16.777	0.183	0.183	0.000	0.000	0.000	0.000
52	C	52	LEU	0	-0.036	-0.007	19.146	-0.693	-0.693	0.000	0.000	0.000	0.000
53	C	53	ILE	0	-0.017	-0.008	18.425	-0.671	-0.671	0.000	0.000	0.000	0.000
54	C	54	TYR	0	0.030	0.002	16.692	0.958	0.958	0.000	0.000	0.000	0.000
55	C	55	LYS	1	0.951	0.975	16.190	-14.601	-14.601	0.000	0.000	0.000	0.000
56	C	56	VAL	0	-0.018	0.014	15.862	-0.641	-0.641	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.052	-0.045	17.663	-0.167	-0.167	0.000	0.000	0.000	0.000
58	C	58	ASP	-1	-0.914	-0.933	20.624	12.101	12.101	0.000	0.000	0.000	0.000
59	C	59	ARG	1	0.904	0.931	21.401	-10.157	-10.157	0.000	0.000	0.000	0.000
60	C	60	PHE	0	-0.012	0.005	21.482	-0.146	-0.146	0.000	0.000	0.000	0.000
61	C	61	SER	0	0.014	-0.004	23.432	-0.347	-0.347	0.000	0.000	0.000	0.000
62	C	62	GLY	0	-0.010	-0.011	26.667	0.125	0.125	0.000	0.000	0.000	0.000
63	C	63	VAL	0	-0.066	-0.013	23.637	-0.145	-0.145	0.000	0.000	0.000	0.000
64	C	64	PRO	0	-0.005	-0.009	27.053	-0.159	-0.159	0.000	0.000	0.000	0.000
65	C	65	ASP	-1	-0.932	-0.981	28.203	9.430	9.430	0.000	0.000	0.000	0.000
66	C	66	ARG	1	0.783	0.883	29.540	-9.623	-9.623	0.000	0.000	0.000	0.000
67	C	67	PHE	0	-0.004	0.014	24.211	0.231	0.231	0.000	0.000	0.000	0.000
68	C	68	SER	0	0.005	-0.007	24.368	-0.181	-0.181	0.000	0.000	0.000	0.000
69	C	69	GLY	0	0.048	0.039	20.592	0.222	0.222	0.000	0.000	0.000	0.000
70	C	70	SER	0	-0.044	-0.018	20.556	-0.573	-0.573	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.068	0.015	18.862	0.610	0.610	0.000	0.000	0.000	0.000
72	C	72	SER	0	-0.035	-0.019	17.789	-0.311	-0.311	0.000	0.000	0.000	0.000
73	C	73	GLY	0	0.040	0.011	15.444	0.097	0.097	0.000	0.000	0.000	0.000
74	C	74	THR	0	0.006	-0.017	13.233	1.799	1.799	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.919	-0.927	14.238	16.981	16.981	0.000	0.000	0.000	0.000
76	C	76	PHE	0	0.012	-0.013	12.593	-0.718	-0.718	0.000	0.000	0.000	0.000
77	C	77	THR	0	-0.058	-0.024	17.352	-0.155	-0.155	0.000	0.000	0.000	0.000
78	C	78	LEU	0	0.020	0.020	19.660	-0.283	-0.283	0.000	0.000	0.000	0.000
79	C	79	LYS	1	0.927	0.938	21.302	-11.468	-11.468	0.000	0.000	0.000	0.000
80	C	80	ILE	0	0.032	0.025	24.118	-0.019	-0.019	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.023	-0.014	27.258	-0.247	-0.247	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.915	0.963	30.660	-8.821	-8.821	0.000	0.000	0.000	0.000
83	C	83	VAL	0	0.007	0.002	28.947	0.075	0.075	0.000	0.000	0.000	0.000
84	C	84	GLU	-1	-0.895	-0.967	31.197	8.397	8.397	0.000	0.000	0.000	0.000
85	C	85	ALA	0	0.019	-0.008	31.539	0.244	0.244	0.000	0.000	0.000	0.000
86	C	86	GLU	-1	-0.889	-0.953	30.751	10.117	10.117	0.000	0.000	0.000	0.000
87	C	87	ASP	-1	-0.710	-0.812	27.700	10.624	10.624	0.000	0.000	0.000	0.000
88	C	88	VAL	0	-0.047	-0.001	26.464	0.495	0.495	0.000	0.000	0.000	0.000
89	C	89	GLY	0	0.025	-0.005	24.435	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	90	VAL	0	-0.061	-0.015	18.116	-0.111	-0.111	0.000	0.000	0.000	0.000
91	C	91	TYR	0	0.016	-0.017	19.039	0.294	0.294	0.000	0.000	0.000	0.000
92	C	92	TYR	0	-0.006	0.010	13.555	0.461	0.461	0.000	0.000	0.000	0.000
93	C	94	PHE	0	0.021	-0.011	8.746	1.520	1.520	0.000	0.000	0.000	0.000
94	C	95	GLN	0	0.031	0.031	3.691	-5.672	-5.471	0.003	-0.049	-0.156	0.000
95	C	96	GLY	0	0.035	0.008	6.711	2.720	2.720	0.000	0.000	0.000	0.000
96	C	97	SER	0	-0.102	-0.068	8.122	-1.266	-1.266	0.000	0.000	0.000	0.000
97	C	98	HIS	0	0.013	-0.004	4.080	-1.441	-1.233	0.004	-0.065	-0.148	0.000
98	C	99	ILE	0	-0.026	0.013	4.429	-0.277	-0.018	-0.001	-0.042	-0.216	0.000
99	C	100	PRO	0	-0.025	-0.011	1.655	-1.618	-3.271	12.769	-5.127	-5.988	0.033
100	C	101	PRO	0	0.069	0.014	2.395	-1.029	0.443	1.286	-1.263	-1.495	-0.019
101	C	102	THR	0	-0.048	-0.017	2.691	1.051	1.886	0.392	-0.358	-0.869	-0.001
102	C	103	PHE	0	0.008	-0.003	5.512	-3.075	-3.075	0.000	0.000	0.000	0.000
103	C	104	GLY	0	0.007	0.005	8.519	1.615	1.615	0.000	0.000	0.000	0.000
104	C	105	GLN	0	-0.039	-0.039	10.883	-0.432	-0.432	0.000	0.000	0.000	0.000
105	C	106	GLY	0	0.015	0.009	12.939	-0.615	-0.615	0.000	0.000	0.000	0.000
106	C	107	THR	0	-0.067	-0.033	15.983	-0.042	-0.042	0.000	0.000	0.000	0.000
107	C	108	LYS	1	0.940	0.971	19.292	-12.375	-12.375	0.000	0.000	0.000	0.000
108	C	109	VAL	0	0.003	0.015	22.446	-0.273	-0.273	0.000	0.000	0.000	0.000
109	C	110	GLU	-1	-0.925	-0.965	25.417	10.633	10.633	0.000	0.000	0.000	0.000
110	C	111	ILE	0	-0.003	0.020	28.881	-0.141	-0.141	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:1:ASP)