FMO DATABASE

FMODB ID: 494MN

Calculation Name: 3WTP-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WTP

Chain ID: F

ChEMBL ID:

UniProt ID: P49450

Base Structure: X-ray

Registration Date: 2023-09-20

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-509727.707137
FMO2-HF: Nuclear repulsion	476534.107522
FMO2-HF: Total energy	-33193.599615
FMO2-MP2: Total energy	-33292.662547

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(F:18:HIS)

Summations of interaction energy for fragment #1(F:18:HIS)

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.
2.768	4.728	-0.024	-0.988	-0.947	0.004

Interaction energy analysis for fragmet #1(F:18:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.014

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	F	20	LYS	1	0.995	0.997	3.808	2.293	4.253	-0.024	-0.988	-0.947	0.004
4	F	21	VAL	0	0.021	0.003	6.856	-0.173	-0.173	0.000	0.000	0.000	0.000
5	F	22	LEU	0	-0.044	-0.011	8.095	-0.379	-0.379	0.000	0.000	0.000	0.000
6	F	23	ARG	1	0.990	0.982	10.753	-0.241	-0.241	0.000	0.000	0.000	0.000
7	F	24	ASP	-1	-0.858	-0.936	14.046	-0.045	-0.045	0.000	0.000	0.000	0.000
8	F	25	ASN	0	0.041	0.009	14.013	0.024	0.024	0.000	0.000	0.000	0.000
9	F	26	ILE	0	-0.012	0.010	17.312	-0.038	-0.038	0.000	0.000	0.000	0.000
10	F	27	GLN	0	0.032	0.001	20.431	-0.020	-0.020	0.000	0.000	0.000	0.000
11	F	28	GLY	0	-0.055	-0.009	20.220	-0.008	-0.008	0.000	0.000	0.000	0.000
12	F	29	ILE	0	-0.031	-0.005	21.178	-0.021	-0.021	0.000	0.000	0.000	0.000
13	F	30	THR	0	0.042	0.014	23.784	0.028	0.028	0.000	0.000	0.000	0.000
14	F	31	LYS	1	1.055	1.028	26.456	0.069	0.069	0.000	0.000	0.000	0.000
15	F	32	PRO	0	-0.042	-0.036	29.243	0.003	0.003	0.000	0.000	0.000	0.000
16	F	33	ALA	0	0.012	-0.003	27.399	-0.001	-0.001	0.000	0.000	0.000	0.000
17	F	34	ILE	0	0.067	0.048	27.432	0.000	0.000	0.000	0.000	0.000	0.000
18	F	35	ARG	1	0.931	0.969	30.641	0.107	0.107	0.000	0.000	0.000	0.000
19	F	36	ARG	1	0.932	0.970	28.181	0.169	0.169	0.000	0.000	0.000	0.000
20	F	37	LEU	0	0.030	0.017	28.491	0.002	0.002	0.000	0.000	0.000	0.000
21	F	38	ALA	0	0.043	0.022	33.061	0.004	0.004	0.000	0.000	0.000	0.000
22	F	39	ARG	1	0.858	0.931	36.037	0.086	0.086	0.000	0.000	0.000	0.000
23	F	40	ARG	1	0.969	0.995	32.517	0.148	0.148	0.000	0.000	0.000	0.000
24	F	41	GLY	0	0.015	0.011	37.194	0.001	0.001	0.000	0.000	0.000	0.000
25	F	42	GLY	0	0.018	0.018	38.602	0.005	0.005	0.000	0.000	0.000	0.000
26	F	43	VAL	0	-0.001	0.004	38.826	0.006	0.006	0.000	0.000	0.000	0.000
27	F	44	LYS	1	0.987	0.988	41.002	0.050	0.050	0.000	0.000	0.000	0.000
28	F	45	ARG	1	0.935	0.947	42.319	0.043	0.043	0.000	0.000	0.000	0.000
29	F	46	ILE	0	-0.004	0.003	36.243	-0.001	-0.001	0.000	0.000	0.000	0.000
30	F	47	SER	0	0.045	0.032	39.391	0.002	0.002	0.000	0.000	0.000	0.000
31	F	48	GLY	0	0.023	-0.002	36.948	-0.004	-0.004	0.000	0.000	0.000	0.000
32	F	49	LEU	0	0.065	0.028	34.808	-0.002	-0.002	0.000	0.000	0.000	0.000
33	F	50	ILE	0	0.053	0.032	33.455	0.000	0.000	0.000	0.000	0.000	0.000
34	F	51	TYR	0	-0.062	-0.021	30.214	-0.006	-0.006	0.000	0.000	0.000	0.000
35	F	52	GLU	-1	-0.743	-0.865	27.712	-0.045	-0.045	0.000	0.000	0.000	0.000
36	F	53	GLU	-1	-0.894	-0.939	29.028	-0.042	-0.042	0.000	0.000	0.000	0.000
37	F	54	THR	0	-0.058	-0.061	28.823	-0.004	-0.004	0.000	0.000	0.000	0.000
38	F	55	ARG	1	0.782	0.884	24.655	0.071	0.071	0.000	0.000	0.000	0.000
39	F	56	GLY	0	0.055	0.032	25.313	-0.003	-0.003	0.000	0.000	0.000	0.000
40	F	57	VAL	0	0.035	0.017	26.747	-0.002	-0.002	0.000	0.000	0.000	0.000
41	F	58	LEU	0	-0.052	-0.030	23.446	-0.007	-0.007	0.000	0.000	0.000	0.000
42	F	59	LYS	1	0.926	0.969	18.753	-0.005	-0.005	0.000	0.000	0.000	0.000
43	F	60	VAL	0	0.077	0.047	22.946	-0.004	-0.004	0.000	0.000	0.000	0.000
44	F	61	PHE	0	-0.046	-0.020	25.163	-0.006	-0.006	0.000	0.000	0.000	0.000
45	F	62	LEU	0	0.003	-0.019	19.877	-0.011	-0.011	0.000	0.000	0.000	0.000
46	F	63	GLU	-1	-0.898	-0.954	20.363	-0.050	-0.050	0.000	0.000	0.000	0.000
47	F	64	ASN	0	0.011	0.008	21.629	0.002	0.002	0.000	0.000	0.000	0.000
48	F	65	VAL	0	-0.021	0.003	23.138	-0.006	-0.006	0.000	0.000	0.000	0.000
49	F	66	ILE	0	-0.006	-0.012	16.911	-0.016	-0.016	0.000	0.000	0.000	0.000
50	F	67	ARG	1	0.961	0.991	19.492	0.059	0.059	0.000	0.000	0.000	0.000
51	F	68	ASP	-1	-0.799	-0.888	20.849	-0.117	-0.117	0.000	0.000	0.000	0.000
52	F	69	ALA	0	-0.050	-0.026	20.275	-0.006	-0.006	0.000	0.000	0.000	0.000
53	F	70	VAL	0	0.022	0.003	16.004	-0.022	-0.022	0.000	0.000	0.000	0.000
54	F	71	THR	0	0.027	0.023	18.550	0.002	0.002	0.000	0.000	0.000	0.000
55	F	72	TYR	0	-0.039	-0.027	21.387	0.006	0.006	0.000	0.000	0.000	0.000
56	F	73	THR	0	-0.070	-0.043	16.116	-0.010	-0.010	0.000	0.000	0.000	0.000
57	F	74	GLU	-1	-0.915	-0.966	17.283	-0.157	-0.157	0.000	0.000	0.000	0.000
58	F	75	HIS	0	-0.001	0.011	19.253	0.008	0.008	0.000	0.000	0.000	0.000
59	F	76	ALA	0	-0.079	-0.034	21.534	0.010	0.010	0.000	0.000	0.000	0.000
60	F	77	LYS	1	0.931	0.963	19.591	0.119	0.119	0.000	0.000	0.000	0.000
61	F	78	ARG	1	0.802	0.884	17.390	0.274	0.274	0.000	0.000	0.000	0.000
62	F	79	LYS	1	0.982	0.981	11.118	0.476	0.476	0.000	0.000	0.000	0.000
63	F	80	THR	0	-0.019	-0.014	12.538	-0.082	-0.082	0.000	0.000	0.000	0.000
64	F	81	VAL	0	0.017	0.023	14.792	0.061	0.061	0.000	0.000	0.000	0.000
65	F	82	THR	0	-0.023	-0.017	16.914	-0.031	-0.031	0.000	0.000	0.000	0.000
66	F	83	ALA	0	0.058	0.013	19.988	0.014	0.014	0.000	0.000	0.000	0.000
67	F	84	MET	0	0.049	0.030	22.663	0.020	0.020	0.000	0.000	0.000	0.000
68	F	85	ASP	-1	-0.728	-0.813	20.043	-0.270	-0.270	0.000	0.000	0.000	0.000
69	F	86	VAL	0	0.018	0.000	20.659	0.021	0.021	0.000	0.000	0.000	0.000
70	F	87	VAL	0	-0.016	0.000	23.248	0.022	0.022	0.000	0.000	0.000	0.000
71	F	88	TYR	0	-0.021	-0.019	26.072	0.022	0.022	0.000	0.000	0.000	0.000
72	F	89	ALA	0	0.014	0.013	24.068	0.015	0.015	0.000	0.000	0.000	0.000
73	F	90	LEU	0	-0.019	-0.014	25.930	0.014	0.014	0.000	0.000	0.000	0.000
74	F	91	LYS	1	0.924	0.971	28.277	0.139	0.139	0.000	0.000	0.000	0.000
75	F	92	ARG	1	0.900	0.950	28.071	0.108	0.108	0.000	0.000	0.000	0.000
76	F	93	GLN	0	-0.085	-0.053	25.723	0.009	0.009	0.000	0.000	0.000	0.000
77	F	94	GLY	0	0.017	0.017	31.177	0.004	0.004	0.000	0.000	0.000	0.000
78	F	95	ARG	1	0.883	0.934	30.324	0.116	0.116	0.000	0.000	0.000	0.000
79	F	96	THR	0	0.015	-0.002	31.027	-0.012	-0.012	0.000	0.000	0.000	0.000
80	F	97	LEU	0	0.007	0.026	27.095	0.003	0.003	0.000	0.000	0.000	0.000
81	F	98	TYR	0	-0.001	-0.013	31.195	0.000	0.000	0.000	0.000	0.000	0.000
82	F	99	GLY	0	0.029	0.008	31.473	-0.004	-0.004	0.000	0.000	0.000	0.000
83	F	100	PHE	0	-0.027	-0.021	24.887	-0.012	-0.012	0.000	0.000	0.000	0.000
84	F	101	GLY	0	0.030	0.004	27.109	-0.012	-0.012	0.000	0.000	0.000	0.000
85	F	102	GLY	0	-0.023	0.013	29.453	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:18:HIS)