FMO DATABASE

FMODB ID: 59L6Z

Calculation Name: 1WV8-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WV8

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJJ5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	73
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-385262.697397
FMO2-HF: Nuclear repulsion	358500.244589
FMO2-HF: Total energy	-26762.452808
FMO2-MP2: Total energy	-26841.783586

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(A:1:ACE )

Summations of interaction energy for fragment #1(A:1:ACE )

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.
21.973	-10.726	46.866	-8.67	-5.498	-0.017

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : -0.058

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	A	3	THR	0	-0.063	-0.037	3.756	1.136	1.861	-0.008	-0.245	-0.472	0.000
4	A	4	LEU	0	-0.015	0.006	3.927	-0.170	0.006	0.002	-0.038	-0.140	0.000
5	A	5	LYS	1	0.906	0.957	6.290	0.260	0.260	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.045	0.037	9.629	0.091	0.091	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.036	-0.019	12.395	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.021	0.016	15.920	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.044	-0.035	19.004	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.050	-0.019	21.966	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.832	-0.911	25.424	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.047	-0.042	27.797	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.994	-0.991	31.182	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.018	-0.008	29.273	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.049	-0.008	30.858	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.045	-0.029	25.922	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.036	-0.021	22.049	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.042	0.002	20.648	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.044	-0.026	15.999	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.902	-0.942	16.038	0.148	0.148	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.056	-0.051	10.243	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.899	-0.936	11.154	0.244	0.244	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.910	-0.954	5.860	0.170	0.170	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.065	-0.037	7.051	0.335	0.335	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.008	-0.004	8.863	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.007	0.000	12.152	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.003	0.010	12.667	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.018	0.006	15.318	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.034	-0.026	17.225	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.833	-0.910	20.017	0.067	0.067	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.069	-0.045	22.304	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.055	0.039	24.427	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.040	-0.013	25.892	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.059	0.012	20.726	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.921	-0.957	21.038	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.928	-0.972	21.565	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.005	18.247	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.010	0.004	15.889	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.041	-0.013	17.252	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.900	0.937	18.408	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.016	0.006	14.091	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.034	-0.012	13.806	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.054	-0.018	14.109	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.033	0.017	14.965	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.002	0.002	9.177	0.043	0.043	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.042	-0.016	9.684	0.123	0.123	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.838	-0.933	10.769	0.277	0.277	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.010	0.020	12.179	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.060	-0.023	6.071	0.145	0.145	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-1.011	-1.008	9.369	0.440	0.440	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.991	-0.989	11.453	0.271	0.271	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.093	-0.055	11.405	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.007	-0.011	10.947	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.017	-0.007	5.339	0.185	0.185	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.064	-0.013	5.866	0.292	0.292	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.034	0.043	2.072	9.644	-2.616	25.351	-9.821	-3.269	-0.024
57	A	57	GLU	-1	-1.013	-0.948	1.785	10.782	-10.776	21.314	1.652	-1.409	0.010
58	A	58	LEU	0	-0.034	-0.002	3.221	-1.753	-1.771	0.124	-0.069	-0.038	-0.003
59	A	59	PRO	0	-0.040	-0.044	5.813	0.030	0.030	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.021	-0.003	3.035	-0.584	-0.348	0.083	-0.149	-0.170	0.000
61	A	61	GLU	-1	-0.948	-0.946	5.760	-0.318	-0.318	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.036	0.014	7.517	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.911	0.951	9.787	0.382	0.382	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.033	0.013	11.654	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.960	-0.981	13.593	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.062	0.034	16.527	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.027	-0.016	20.044	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.968	0.977	22.331	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.017	0.007	26.086	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.017	-0.005	28.247	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.012	-0.006	30.785	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.018	-0.004	31.403	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	NME	0	0.012	0.008	36.844	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE )