FMO DATABASE

FMODB ID: 6G69Z

Calculation Name: 3WTP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WTP

Chain ID: C

ChEMBL ID:

UniProt ID: P49450

Base Structure: X-ray

Registration Date: 2023-09-26

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-664536.682852
FMO2-HF: Nuclear repulsion	624784.04627
FMO2-HF: Total energy	-39752.636583
FMO2-MP2: Total energy	-39872.449749

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:12:ALA)

Summations of interaction energy for fragment #1(C:12: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.
1.398	3.872	-0.019	-1.353	-1.102	0.009

Interaction energy analysis for fragmet #1(C:12:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.097 / q_NPA : 0.053

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	14	ALA	0	0.026	0.019	3.812	-1.460	1.014	-0.019	-1.353	-1.102	0.009
4	C	15	LYS	1	0.997	0.985	6.577	0.793	0.793	0.000	0.000	0.000	0.000
5	C	16	THR	0	0.042	0.022	8.957	0.036	0.036	0.000	0.000	0.000	0.000
6	C	17	ARG	1	0.927	0.928	12.167	0.419	0.419	0.000	0.000	0.000	0.000
7	C	18	SER	0	0.026	0.024	14.181	0.026	0.026	0.000	0.000	0.000	0.000
8	C	19	SER	0	0.035	0.016	13.190	0.034	0.034	0.000	0.000	0.000	0.000
9	C	20	ARG	1	0.802	0.897	7.286	0.603	0.603	0.000	0.000	0.000	0.000
10	C	21	ALA	0	0.019	0.017	14.320	0.033	0.033	0.000	0.000	0.000	0.000
11	C	22	GLY	0	0.004	0.030	17.656	0.025	0.025	0.000	0.000	0.000	0.000
12	C	23	LEU	0	-0.045	-0.023	19.252	0.014	0.014	0.000	0.000	0.000	0.000
13	C	24	GLN	0	0.020	-0.009	20.093	-0.041	-0.041	0.000	0.000	0.000	0.000
14	C	25	PHE	0	-0.021	-0.001	22.258	-0.021	-0.021	0.000	0.000	0.000	0.000
15	C	26	PRO	0	-0.038	-0.016	19.779	-0.023	-0.023	0.000	0.000	0.000	0.000
16	C	27	VAL	0	0.107	0.037	17.505	0.007	0.007	0.000	0.000	0.000	0.000
17	C	28	GLY	0	-0.057	-0.035	16.837	0.009	0.009	0.000	0.000	0.000	0.000
18	C	29	ARG	1	0.952	0.974	17.625	0.276	0.276	0.000	0.000	0.000	0.000
19	C	30	VAL	0	0.084	0.046	20.927	0.015	0.015	0.000	0.000	0.000	0.000
20	C	31	HIS	0	0.063	0.040	17.996	-0.016	-0.016	0.000	0.000	0.000	0.000
21	C	32	ARG	1	0.912	0.959	20.363	0.262	0.262	0.000	0.000	0.000	0.000
22	C	33	LEU	0	-0.028	-0.026	21.862	0.014	0.014	0.000	0.000	0.000	0.000
23	C	34	LEU	0	0.058	0.032	23.994	0.012	0.012	0.000	0.000	0.000	0.000
24	C	35	ARG	1	0.938	0.966	18.310	0.262	0.262	0.000	0.000	0.000	0.000
25	C	36	LYS	1	0.914	0.948	24.946	0.155	0.155	0.000	0.000	0.000	0.000
26	C	37	GLY	0	0.015	0.006	27.139	0.007	0.007	0.000	0.000	0.000	0.000
27	C	38	ASN	0	-0.037	0.000	29.264	0.008	0.008	0.000	0.000	0.000	0.000
28	C	39	TYR	0	0.012	0.016	28.849	0.002	0.002	0.000	0.000	0.000	0.000
29	C	40	SER	0	-0.022	-0.030	27.649	0.005	0.005	0.000	0.000	0.000	0.000
30	C	41	GLU	-1	-0.877	-0.918	27.957	-0.090	-0.090	0.000	0.000	0.000	0.000
31	C	42	ARG	1	0.935	0.963	23.230	0.064	0.064	0.000	0.000	0.000	0.000
32	C	43	VAL	0	-0.003	0.007	22.329	0.002	0.002	0.000	0.000	0.000	0.000
33	C	44	GLY	0	0.029	0.019	21.572	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	45	ALA	0	0.014	-0.015	17.316	-0.014	-0.014	0.000	0.000	0.000	0.000
35	C	46	GLY	0	0.035	0.007	19.134	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	47	ALA	0	0.028	0.034	21.438	0.000	0.000	0.000	0.000	0.000	0.000
37	C	48	PRO	0	-0.030	-0.019	19.724	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	49	VAL	0	0.002	-0.006	18.509	-0.011	-0.011	0.000	0.000	0.000	0.000
39	C	50	TYR	0	0.058	0.039	21.369	0.002	0.002	0.000	0.000	0.000	0.000
40	C	51	LEU	0	0.009	0.008	24.944	0.002	0.002	0.000	0.000	0.000	0.000
41	C	52	ALA	0	-0.028	-0.032	22.644	0.002	0.002	0.000	0.000	0.000	0.000
42	C	53	ALA	0	0.042	0.025	24.114	0.001	0.001	0.000	0.000	0.000	0.000
43	C	54	VAL	0	0.028	0.013	25.576	0.006	0.006	0.000	0.000	0.000	0.000
44	C	55	LEU	0	-0.039	-0.018	27.161	0.003	0.003	0.000	0.000	0.000	0.000
45	C	56	GLU	-1	-0.781	-0.879	24.284	-0.182	-0.182	0.000	0.000	0.000	0.000
46	C	57	TYR	0	-0.027	-0.025	28.233	0.002	0.002	0.000	0.000	0.000	0.000
47	C	58	LEU	0	0.036	0.013	30.611	0.005	0.005	0.000	0.000	0.000	0.000
48	C	59	THR	0	-0.058	-0.036	30.773	0.003	0.003	0.000	0.000	0.000	0.000
49	C	60	ALA	0	-0.035	-0.018	30.759	0.003	0.003	0.000	0.000	0.000	0.000
50	C	61	GLU	-1	-0.813	-0.893	32.708	-0.073	-0.073	0.000	0.000	0.000	0.000
51	C	62	ILE	0	-0.035	-0.017	35.945	0.005	0.005	0.000	0.000	0.000	0.000
52	C	63	LEU	0	-0.078	-0.054	32.682	0.003	0.003	0.000	0.000	0.000	0.000
53	C	64	GLU	-1	-0.897	-0.925	36.459	-0.075	-0.075	0.000	0.000	0.000	0.000
54	C	65	LEU	0	0.040	0.025	37.823	0.003	0.003	0.000	0.000	0.000	0.000
55	C	66	ALA	0	-0.019	-0.018	39.976	0.003	0.003	0.000	0.000	0.000	0.000
56	C	67	GLY	0	0.008	-0.011	39.886	0.002	0.002	0.000	0.000	0.000	0.000
57	C	68	ASN	0	0.004	0.006	40.783	0.001	0.001	0.000	0.000	0.000	0.000
58	C	69	ALA	0	0.021	0.020	43.500	0.003	0.003	0.000	0.000	0.000	0.000
59	C	70	ALA	0	-0.067	-0.036	43.004	0.002	0.002	0.000	0.000	0.000	0.000
60	C	71	ARG	1	0.974	0.983	40.819	0.067	0.067	0.000	0.000	0.000	0.000
61	C	72	ASP	-1	-0.866	-0.924	45.901	-0.051	-0.051	0.000	0.000	0.000	0.000
62	C	73	ASN	0	-0.120	-0.055	48.414	0.001	0.001	0.000	0.000	0.000	0.000
63	C	74	LYS	1	0.944	0.954	48.611	0.045	0.045	0.000	0.000	0.000	0.000
64	C	75	LYS	1	0.887	0.947	46.132	0.061	0.061	0.000	0.000	0.000	0.000
65	C	76	THR	0	0.025	0.013	42.022	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	77	ARG	1	0.959	0.981	40.409	0.079	0.079	0.000	0.000	0.000	0.000
67	C	78	ILE	0	0.042	0.027	38.260	0.004	0.004	0.000	0.000	0.000	0.000
68	C	79	ILE	0	-0.058	-0.034	41.439	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	80	PRO	0	0.050	0.009	43.144	0.001	0.001	0.000	0.000	0.000	0.000
70	C	81	ARG	1	0.878	0.937	44.363	0.054	0.054	0.000	0.000	0.000	0.000
71	C	82	HIS	0	0.037	0.035	43.513	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	83	LEU	0	0.045	0.027	39.232	0.001	0.001	0.000	0.000	0.000	0.000
73	C	84	GLN	0	-0.020	0.028	43.122	0.000	0.000	0.000	0.000	0.000	0.000
74	C	85	LEU	0	-0.035	-0.018	46.401	0.002	0.002	0.000	0.000	0.000	0.000
75	C	86	ALA	0	0.021	0.020	42.524	0.002	0.002	0.000	0.000	0.000	0.000
76	C	87	ILE	0	-0.010	-0.013	41.517	0.001	0.001	0.000	0.000	0.000	0.000
77	C	88	ARG	1	0.763	0.855	44.398	0.062	0.062	0.000	0.000	0.000	0.000
78	C	89	ASN	0	-0.031	-0.023	47.717	0.004	0.004	0.000	0.000	0.000	0.000
79	C	90	ASP	-1	-0.831	-0.890	43.636	-0.057	-0.057	0.000	0.000	0.000	0.000
80	C	91	GLU	-1	-0.913	-0.962	46.150	-0.044	-0.044	0.000	0.000	0.000	0.000
81	C	92	GLU	-1	-0.895	-0.952	42.411	-0.054	-0.054	0.000	0.000	0.000	0.000
82	C	93	LEU	0	-0.027	-0.019	38.817	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	94	ASN	0	-0.036	-0.011	42.652	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	95	LYS	1	0.932	0.971	45.285	0.050	0.050	0.000	0.000	0.000	0.000
85	C	96	LEU	0	-0.023	-0.015	38.046	0.000	0.000	0.000	0.000	0.000	0.000
86	C	97	LEU	0	-0.022	-0.012	39.540	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	98	GLY	0	0.063	0.039	43.462	0.001	0.001	0.000	0.000	0.000	0.000
88	C	99	ARG	1	0.843	0.913	45.898	0.051	0.051	0.000	0.000	0.000	0.000
89	C	100	VAL	0	0.039	0.025	41.984	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	101	THR	0	-0.001	0.002	45.253	0.003	0.003	0.000	0.000	0.000	0.000
91	C	102	ILE	0	-0.004	0.011	42.567	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	103	ALA	0	0.037	0.007	44.757	0.003	0.003	0.000	0.000	0.000	0.000
93	C	104	GLN	0	-0.002	-0.021	45.912	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	105	GLY	0	0.048	0.021	47.893	0.000	0.000	0.000	0.000	0.000	0.000
95	C	106	GLY	0	0.006	0.005	48.469	0.002	0.002	0.000	0.000	0.000	0.000
96	C	107	VAL	0	0.033	0.014	51.419	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	108	LEU	0	0.047	0.027	50.745	0.000	0.000	0.000	0.000	0.000	0.000
98	C	109	PRO	0	-0.042	-0.025	54.191	0.001	0.001	0.000	0.000	0.000	0.000
99	C	110	ASN	0	0.044	0.016	57.497	0.001	0.001	0.000	0.000	0.000	0.000
100	C	111	ILE	0	-0.018	0.009	59.908	0.000	0.000	0.000	0.000	0.000	0.000
101	C	112	GLN	0	0.023	0.008	62.121	0.001	0.001	0.000	0.000	0.000	0.000
102	C	113	ALA	0	0.091	0.037	65.515	0.000	0.000	0.000	0.000	0.000	0.000
103	C	114	VAL	0	-0.021	-0.012	67.963	0.000	0.000	0.000	0.000	0.000	0.000
104	C	115	LEU	0	-0.023	-0.011	67.152	0.001	0.001	0.000	0.000	0.000	0.000
105	C	116	LEU	0	-0.040	-0.004	67.080	0.000	0.000	0.000	0.000	0.000	0.000
106	C	117	PRO	0	-0.021	-0.007	71.005	0.001	0.001	0.000	0.000	0.000	0.000
107	C	118	LYS	1	0.998	1.000	74.105	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:12:ALA)