FMO DATABASE

FMODB ID: 52KLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-509250.015689
FMO2-HF: Nuclear repulsion	476056.091877
FMO2-HF: Total energy	-33193.923812
FMO2-MP2: Total energy	-33292.929268

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.
2.76	4.608	-0.023	-0.925	-0.9	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 : 0.042 / q_NPA : 0.015

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	0.969	0.985	3.808	2.384	4.232	-0.023	-0.925	-0.900	0.004
4	F	21	VAL	0	0.041	0.013	6.827	-0.148	-0.148	0.000	0.000	0.000	0.000
5	F	22	LEU	0	-0.058	-0.018	8.095	-0.424	-0.424	0.000	0.000	0.000	0.000
6	F	23	ARG	1	0.996	0.983	10.717	-0.222	-0.222	0.000	0.000	0.000	0.000
7	F	24	ASP	-1	-0.852	-0.931	14.046	-0.048	-0.048	0.000	0.000	0.000	0.000
8	F	25	ASN	0	0.037	0.009	13.968	0.023	0.023	0.000	0.000	0.000	0.000
9	F	26	ILE	0	-0.003	0.012	17.256	-0.040	-0.040	0.000	0.000	0.000	0.000
10	F	27	GLN	0	0.028	-0.005	20.380	-0.022	-0.022	0.000	0.000	0.000	0.000
11	F	28	GLY	0	-0.047	-0.009	20.161	-0.011	-0.011	0.000	0.000	0.000	0.000
12	F	29	ILE	0	-0.027	-0.006	21.120	-0.023	-0.023	0.000	0.000	0.000	0.000
13	F	30	THR	0	0.038	0.023	23.727	0.029	0.029	0.000	0.000	0.000	0.000
14	F	31	LYS	1	1.053	1.029	26.398	0.077	0.077	0.000	0.000	0.000	0.000
15	F	32	PRO	0	-0.031	-0.029	29.293	0.004	0.004	0.000	0.000	0.000	0.000
16	F	33	ALA	0	-0.006	-0.001	27.340	0.000	0.000	0.000	0.000	0.000	0.000
17	F	34	ILE	0	0.070	0.046	27.444	0.001	0.001	0.000	0.000	0.000	0.000
18	F	35	ARG	1	0.970	0.987	30.585	0.115	0.115	0.000	0.000	0.000	0.000
19	F	36	ARG	1	0.928	0.960	28.285	0.183	0.183	0.000	0.000	0.000	0.000
20	F	37	LEU	0	0.019	0.012	28.368	0.002	0.002	0.000	0.000	0.000	0.000
21	F	38	ALA	0	0.042	0.022	33.007	0.005	0.005	0.000	0.000	0.000	0.000
22	F	39	ARG	1	0.815	0.905	35.983	0.090	0.090	0.000	0.000	0.000	0.000
23	F	40	ARG	1	0.965	0.993	32.516	0.152	0.152	0.000	0.000	0.000	0.000
24	F	41	GLY	0	0.016	0.012	37.139	0.001	0.001	0.000	0.000	0.000	0.000
25	F	42	GLY	0	0.017	0.018	38.551	0.005	0.005	0.000	0.000	0.000	0.000
26	F	43	VAL	0	0.002	0.008	38.748	0.006	0.006	0.000	0.000	0.000	0.000
27	F	44	LYS	1	1.004	1.002	40.947	0.054	0.054	0.000	0.000	0.000	0.000
28	F	45	ARG	1	0.937	0.950	42.261	0.045	0.045	0.000	0.000	0.000	0.000
29	F	46	ILE	0	0.008	0.006	36.204	0.000	0.000	0.000	0.000	0.000	0.000
30	F	47	SER	0	0.050	0.033	39.219	0.001	0.001	0.000	0.000	0.000	0.000
31	F	48	GLY	0	0.022	-0.004	36.892	-0.004	-0.004	0.000	0.000	0.000	0.000
32	F	49	LEU	0	0.075	0.033	34.761	-0.002	-0.002	0.000	0.000	0.000	0.000
33	F	50	ILE	0	0.036	0.019	33.500	0.000	0.000	0.000	0.000	0.000	0.000
34	F	51	TYR	0	-0.041	-0.024	30.191	-0.009	-0.009	0.000	0.000	0.000	0.000
35	F	52	GLU	-1	-0.744	-0.864	27.609	-0.047	-0.047	0.000	0.000	0.000	0.000
36	F	53	GLU	-1	-0.890	-0.933	28.977	-0.036	-0.036	0.000	0.000	0.000	0.000
37	F	54	THR	0	-0.059	-0.049	28.717	-0.004	-0.004	0.000	0.000	0.000	0.000
38	F	55	ARG	1	0.765	0.876	25.112	0.077	0.077	0.000	0.000	0.000	0.000
39	F	56	GLY	0	0.059	0.032	25.265	-0.001	-0.001	0.000	0.000	0.000	0.000
40	F	57	VAL	0	0.027	0.012	26.703	-0.001	-0.001	0.000	0.000	0.000	0.000
41	F	58	LEU	0	-0.045	-0.028	23.588	-0.006	-0.006	0.000	0.000	0.000	0.000
42	F	59	LYS	1	0.923	0.969	19.564	-0.028	-0.028	0.000	0.000	0.000	0.000
43	F	60	VAL	0	0.066	0.037	22.905	-0.002	-0.002	0.000	0.000	0.000	0.000
44	F	61	PHE	0	-0.045	-0.019	25.127	-0.005	-0.005	0.000	0.000	0.000	0.000
45	F	62	LEU	0	-0.004	-0.016	20.094	-0.009	-0.009	0.000	0.000	0.000	0.000
46	F	63	GLU	-1	-0.889	-0.951	19.962	-0.020	-0.020	0.000	0.000	0.000	0.000
47	F	64	ASN	0	0.037	0.023	21.595	0.005	0.005	0.000	0.000	0.000	0.000
48	F	65	VAL	0	-0.008	0.018	22.989	-0.004	-0.004	0.000	0.000	0.000	0.000
49	F	66	ILE	0	-0.006	-0.013	16.764	-0.015	-0.015	0.000	0.000	0.000	0.000
50	F	67	ARG	1	0.940	0.977	19.470	0.042	0.042	0.000	0.000	0.000	0.000
51	F	68	ASP	-1	-0.786	-0.863	20.828	-0.094	-0.094	0.000	0.000	0.000	0.000
52	F	69	ALA	0	-0.030	-0.013	20.244	-0.005	-0.005	0.000	0.000	0.000	0.000
53	F	70	VAL	0	0.018	-0.004	15.969	-0.022	-0.022	0.000	0.000	0.000	0.000
54	F	71	THR	0	0.026	0.019	18.538	0.004	0.004	0.000	0.000	0.000	0.000
55	F	72	TYR	0	-0.036	-0.022	21.382	0.006	0.006	0.000	0.000	0.000	0.000
56	F	73	THR	0	-0.049	-0.032	16.125	-0.018	-0.018	0.000	0.000	0.000	0.000
57	F	74	GLU	-1	-0.924	-0.969	17.010	-0.110	-0.110	0.000	0.000	0.000	0.000
58	F	75	HIS	0	-0.009	0.007	19.260	0.010	0.010	0.000	0.000	0.000	0.000
59	F	76	ALA	0	-0.075	-0.037	21.527	0.008	0.008	0.000	0.000	0.000	0.000
60	F	77	LYS	1	0.930	0.965	19.598	0.080	0.080	0.000	0.000	0.000	0.000
61	F	78	ARG	1	0.811	0.886	17.473	0.239	0.239	0.000	0.000	0.000	0.000
62	F	79	LYS	1	0.981	0.979	11.380	0.353	0.353	0.000	0.000	0.000	0.000
63	F	80	THR	0	-0.018	-0.011	12.540	-0.075	-0.075	0.000	0.000	0.000	0.000
64	F	81	VAL	0	0.003	0.015	14.787	0.057	0.057	0.000	0.000	0.000	0.000
65	F	82	THR	0	-0.027	-0.045	16.901	-0.035	-0.035	0.000	0.000	0.000	0.000
66	F	83	ALA	0	0.053	0.009	19.974	0.015	0.015	0.000	0.000	0.000	0.000
67	F	84	MET	0	0.058	0.035	22.642	0.019	0.019	0.000	0.000	0.000	0.000
68	F	85	ASP	-1	-0.753	-0.797	20.521	-0.235	-0.235	0.000	0.000	0.000	0.000
69	F	86	VAL	0	0.019	0.002	20.641	0.021	0.021	0.000	0.000	0.000	0.000
70	F	87	VAL	0	-0.009	0.003	23.224	0.020	0.020	0.000	0.000	0.000	0.000
71	F	88	TYR	0	-0.028	-0.023	26.119	0.019	0.019	0.000	0.000	0.000	0.000
72	F	89	ALA	0	0.015	0.013	24.052	0.014	0.014	0.000	0.000	0.000	0.000
73	F	90	LEU	0	-0.019	-0.015	25.950	0.013	0.013	0.000	0.000	0.000	0.000
74	F	91	LYS	1	0.930	0.971	28.249	0.125	0.125	0.000	0.000	0.000	0.000
75	F	92	ARG	1	0.879	0.931	27.832	0.090	0.090	0.000	0.000	0.000	0.000
76	F	93	GLN	0	-0.086	-0.067	25.740	0.008	0.008	0.000	0.000	0.000	0.000
77	F	94	GLY	0	0.016	0.017	31.152	0.003	0.003	0.000	0.000	0.000	0.000
78	F	95	ARG	1	0.880	0.931	30.266	0.108	0.108	0.000	0.000	0.000	0.000
79	F	96	THR	0	0.007	-0.005	30.996	-0.011	-0.011	0.000	0.000	0.000	0.000
80	F	97	LEU	0	0.009	0.025	27.115	0.002	0.002	0.000	0.000	0.000	0.000
81	F	98	TYR	0	-0.001	-0.011	31.164	0.000	0.000	0.000	0.000	0.000	0.000
82	F	99	GLY	0	0.035	0.012	31.444	-0.005	-0.005	0.000	0.000	0.000	0.000
83	F	100	PHE	0	-0.028	-0.025	25.052	-0.013	-0.013	0.000	0.000	0.000	0.000
84	F	101	GLY	0	0.025	0.002	27.087	-0.010	-0.010	0.000	0.000	0.000	0.000
85	F	102	GLY	0	-0.017	0.016	29.434	0.009	0.009	0.000	0.000	0.000	0.000

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