FMO DATABASE

FMODB ID: ZNY3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-664789.873916
FMO2-HF: Nuclear repulsion	625036.771315
FMO2-HF: Total energy	-39753.102601
FMO2-MP2: Total energy	-39872.858141

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.
1.444	3.867	-0.019	-1.319	-1.085	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 : 0.094 / q_NPA : 0.050

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	0.024	0.018	3.812	-1.375	1.048	-0.019	-1.319	-1.085	0.009
4	C	15	LYS	1	0.983	0.984	6.577	0.764	0.764	0.000	0.000	0.000	0.000
5	C	16	THR	0	0.065	0.031	9.004	0.033	0.033	0.000	0.000	0.000	0.000
6	C	17	ARG	1	0.960	0.943	12.200	0.405	0.405	0.000	0.000	0.000	0.000
7	C	18	SER	0	0.035	0.019	14.206	0.028	0.028	0.000	0.000	0.000	0.000
8	C	19	SER	0	0.024	0.011	13.219	0.031	0.031	0.000	0.000	0.000	0.000
9	C	20	ARG	1	0.781	0.885	7.073	0.628	0.628	0.000	0.000	0.000	0.000
10	C	21	ALA	0	0.013	0.015	14.362	0.033	0.033	0.000	0.000	0.000	0.000
11	C	22	GLY	0	0.006	0.030	17.702	0.024	0.024	0.000	0.000	0.000	0.000
12	C	23	LEU	0	-0.041	-0.019	19.297	0.013	0.013	0.000	0.000	0.000	0.000
13	C	24	GLN	0	0.009	-0.012	20.139	-0.038	-0.038	0.000	0.000	0.000	0.000
14	C	25	PHE	0	-0.016	0.002	22.298	-0.021	-0.021	0.000	0.000	0.000	0.000
15	C	26	PRO	0	-0.038	-0.013	19.813	-0.022	-0.022	0.000	0.000	0.000	0.000
16	C	27	VAL	0	0.085	0.030	17.494	0.008	0.008	0.000	0.000	0.000	0.000
17	C	28	GLY	0	-0.047	-0.027	16.862	0.010	0.010	0.000	0.000	0.000	0.000
18	C	29	ARG	1	0.965	0.975	17.645	0.275	0.275	0.000	0.000	0.000	0.000
19	C	30	VAL	0	0.087	0.048	20.943	0.015	0.015	0.000	0.000	0.000	0.000
20	C	31	HIS	0	0.064	0.045	17.910	-0.020	-0.020	0.000	0.000	0.000	0.000
21	C	32	ARG	1	0.913	0.958	20.346	0.252	0.252	0.000	0.000	0.000	0.000
22	C	33	LEU	0	-0.028	-0.024	21.868	0.013	0.013	0.000	0.000	0.000	0.000
23	C	34	LEU	0	0.046	0.025	23.883	0.012	0.012	0.000	0.000	0.000	0.000
24	C	35	ARG	1	0.924	0.952	18.366	0.256	0.256	0.000	0.000	0.000	0.000
25	C	36	LYS	1	0.914	0.954	24.950	0.150	0.150	0.000	0.000	0.000	0.000
26	C	37	GLY	0	0.020	0.006	27.138	0.007	0.007	0.000	0.000	0.000	0.000
27	C	38	ASN	0	-0.061	-0.012	29.260	0.010	0.010	0.000	0.000	0.000	0.000
28	C	39	TYR	0	0.022	0.021	28.642	0.002	0.002	0.000	0.000	0.000	0.000
29	C	40	SER	0	-0.019	-0.028	27.605	0.005	0.005	0.000	0.000	0.000	0.000
30	C	41	GLU	-1	-0.879	-0.920	27.917	-0.086	-0.086	0.000	0.000	0.000	0.000
31	C	42	ARG	1	0.937	0.965	22.857	0.064	0.064	0.000	0.000	0.000	0.000
32	C	43	VAL	0	0.004	0.009	22.492	0.001	0.001	0.000	0.000	0.000	0.000
33	C	44	GLY	0	0.033	0.021	21.589	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	45	ALA	0	0.014	-0.015	17.347	-0.014	-0.014	0.000	0.000	0.000	0.000
35	C	46	GLY	0	0.039	0.009	19.163	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	47	ALA	0	0.025	0.032	21.476	0.000	0.000	0.000	0.000	0.000	0.000
37	C	48	PRO	0	-0.036	-0.022	19.702	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	49	VAL	0	-0.001	-0.004	18.586	-0.011	-0.011	0.000	0.000	0.000	0.000
39	C	50	TYR	0	0.060	0.039	21.386	0.001	0.001	0.000	0.000	0.000	0.000
40	C	51	LEU	0	0.019	0.010	24.962	0.002	0.002	0.000	0.000	0.000	0.000
41	C	52	ALA	0	-0.038	-0.033	22.664	0.002	0.002	0.000	0.000	0.000	0.000
42	C	53	ALA	0	0.043	0.025	24.121	0.001	0.001	0.000	0.000	0.000	0.000
43	C	54	VAL	0	0.031	0.015	25.607	0.006	0.006	0.000	0.000	0.000	0.000
44	C	55	LEU	0	-0.032	-0.015	27.278	0.003	0.003	0.000	0.000	0.000	0.000
45	C	56	GLU	-1	-0.770	-0.870	24.300	-0.179	-0.179	0.000	0.000	0.000	0.000
46	C	57	TYR	0	-0.042	-0.040	28.269	0.002	0.002	0.000	0.000	0.000	0.000
47	C	58	LEU	0	0.038	0.018	30.649	0.005	0.005	0.000	0.000	0.000	0.000
48	C	59	THR	0	-0.064	-0.051	30.837	0.003	0.003	0.000	0.000	0.000	0.000
49	C	60	ALA	0	-0.029	-0.014	30.765	0.003	0.003	0.000	0.000	0.000	0.000
50	C	61	GLU	-1	-0.808	-0.883	32.753	-0.071	-0.071	0.000	0.000	0.000	0.000
51	C	62	ILE	0	-0.041	-0.019	35.982	0.005	0.005	0.000	0.000	0.000	0.000
52	C	63	LEU	0	-0.069	-0.049	32.771	0.003	0.003	0.000	0.000	0.000	0.000
53	C	64	GLU	-1	-0.853	-0.895	36.493	-0.072	-0.072	0.000	0.000	0.000	0.000
54	C	65	LEU	0	0.040	0.020	37.874	0.003	0.003	0.000	0.000	0.000	0.000
55	C	66	ALA	0	-0.023	-0.017	39.996	0.003	0.003	0.000	0.000	0.000	0.000
56	C	67	GLY	0	0.009	-0.007	39.939	0.002	0.002	0.000	0.000	0.000	0.000
57	C	68	ASN	0	-0.018	-0.014	40.835	0.003	0.003	0.000	0.000	0.000	0.000
58	C	69	ALA	0	0.042	0.030	43.553	0.002	0.002	0.000	0.000	0.000	0.000
59	C	70	ALA	0	-0.070	-0.040	43.033	0.002	0.002	0.000	0.000	0.000	0.000
60	C	71	ARG	1	0.944	0.968	40.917	0.066	0.066	0.000	0.000	0.000	0.000
61	C	72	ASP	-1	-0.865	-0.925	45.957	-0.050	-0.050	0.000	0.000	0.000	0.000
62	C	73	ASN	0	-0.118	-0.048	48.458	0.001	0.001	0.000	0.000	0.000	0.000
63	C	74	LYS	1	0.957	0.962	48.645	0.045	0.045	0.000	0.000	0.000	0.000
64	C	75	LYS	1	0.850	0.930	46.001	0.057	0.057	0.000	0.000	0.000	0.000
65	C	76	THR	0	0.036	0.016	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	77	ARG	1	0.940	0.971	40.226	0.078	0.078	0.000	0.000	0.000	0.000
67	C	78	ILE	0	0.043	0.030	38.063	0.004	0.004	0.000	0.000	0.000	0.000
68	C	79	ILE	0	-0.029	-0.015	41.472	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	80	PRO	0	0.051	0.009	43.156	0.001	0.001	0.000	0.000	0.000	0.000
70	C	81	ARG	1	0.857	0.920	44.394	0.053	0.053	0.000	0.000	0.000	0.000
71	C	82	HIS	0	0.034	0.020	43.628	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	83	LEU	0	0.048	0.029	39.364	0.001	0.001	0.000	0.000	0.000	0.000
73	C	84	GLN	0	-0.005	0.020	43.162	0.000	0.000	0.000	0.000	0.000	0.000
74	C	85	LEU	0	-0.038	-0.020	46.439	0.002	0.002	0.000	0.000	0.000	0.000
75	C	86	ALA	0	0.030	0.029	42.562	0.002	0.002	0.000	0.000	0.000	0.000
76	C	87	ILE	0	-0.003	-0.009	41.443	0.001	0.001	0.000	0.000	0.000	0.000
77	C	88	ARG	1	0.746	0.843	44.435	0.061	0.061	0.000	0.000	0.000	0.000
78	C	89	ASN	0	-0.066	-0.045	47.752	0.004	0.004	0.000	0.000	0.000	0.000
79	C	90	ASP	-1	-0.813	-0.879	43.616	-0.056	-0.056	0.000	0.000	0.000	0.000
80	C	91	GLU	-1	-0.923	-0.964	46.186	-0.043	-0.043	0.000	0.000	0.000	0.000
81	C	92	GLU	-1	-0.901	-0.954	42.634	-0.053	-0.053	0.000	0.000	0.000	0.000
82	C	93	LEU	0	-0.028	-0.027	38.962	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	94	ASN	0	-0.028	-0.002	42.685	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	95	LYS	1	0.942	0.974	45.128	0.049	0.049	0.000	0.000	0.000	0.000
85	C	96	LEU	0	-0.035	-0.016	37.998	0.000	0.000	0.000	0.000	0.000	0.000
86	C	97	LEU	0	-0.003	-0.005	39.462	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	98	GLY	0	0.054	0.046	43.497	0.001	0.001	0.000	0.000	0.000	0.000
88	C	99	ARG	1	0.859	0.918	45.940	0.050	0.050	0.000	0.000	0.000	0.000
89	C	100	VAL	0	0.025	0.020	42.087	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	101	THR	0	0.000	0.004	45.282	0.003	0.003	0.000	0.000	0.000	0.000
91	C	102	ILE	0	-0.008	0.006	42.513	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	103	ALA	0	0.035	0.006	44.786	0.003	0.003	0.000	0.000	0.000	0.000
93	C	104	GLN	0	0.011	-0.012	45.938	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	105	GLY	0	0.044	0.024	47.941	0.000	0.000	0.000	0.000	0.000	0.000
95	C	106	GLY	0	0.004	0.006	48.500	0.002	0.002	0.000	0.000	0.000	0.000
96	C	107	VAL	0	0.047	0.018	51.452	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	108	LEU	0	0.043	0.031	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	109	PRO	0	-0.037	-0.024	54.229	0.001	0.001	0.000	0.000	0.000	0.000
99	C	110	ASN	0	0.025	0.009	57.537	0.001	0.001	0.000	0.000	0.000	0.000
100	C	111	ILE	0	-0.016	0.011	59.946	0.000	0.000	0.000	0.000	0.000	0.000
101	C	112	GLN	0	0.052	0.019	62.338	0.001	0.001	0.000	0.000	0.000	0.000
102	C	113	ALA	0	0.094	0.039	65.552	0.000	0.000	0.000	0.000	0.000	0.000
103	C	114	VAL	0	-0.002	0.000	68.002	0.000	0.000	0.000	0.000	0.000	0.000
104	C	115	LEU	0	-0.017	-0.015	66.959	0.001	0.001	0.000	0.000	0.000	0.000
105	C	116	LEU	0	-0.018	0.011	67.116	0.000	0.000	0.000	0.000	0.000	0.000
106	C	117	PRO	0	-0.003	-0.006	71.046	0.001	0.001	0.000	0.000	0.000	0.000
107	C	118	LYS	1	0.912	0.965	74.149	0.024	0.024	0.000	0.000	0.000	0.000

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