FMO DATABASE

FMODB ID: 5363Z

Calculation Name: 1WV8-A-Xray372

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: 2023-06-20

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-380938.960001
FMO2-HF: Nuclear repulsion	354346.801249
FMO2-HF: Total energy	-26592.158752
FMO2-MP2: Total energy	-26670.910212

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-245.836	-237.911	10.15	-7.36	-10.713	-0.047

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.974 / q_NPA : 0.973

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	4	LEU	0	0.012	0.016	2.685	-11.888	-8.714	0.985	-1.635	-2.524	-0.012
4	A	5	LYS	1	0.812	0.880	4.302	41.589	41.785	-0.001	-0.011	-0.183	0.000
5	A	6	VAL	0	0.031	0.026	6.561	1.875	1.875	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.057	-0.034	9.275	1.248	1.248	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.021	0.016	13.077	0.821	0.821	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.042	-0.033	16.391	0.314	0.314	0.000	0.000	0.000	0.000
9	A	10	TRP	0	-0.047	-0.019	19.229	0.403	0.403	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.839	-0.917	22.614	-11.223	-11.223	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.040	-0.036	25.524	0.268	0.268	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.991	-0.989	28.600	-9.322	-9.322	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.029	-0.014	27.853	0.309	0.309	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.047	-0.008	28.847	0.037	0.037	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.040	-0.027	24.632	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.036	-0.019	19.563	-0.288	-0.288	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.019	-0.011	19.823	0.057	0.057	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.027	-0.017	15.412	-0.543	-0.543	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.893	-0.945	14.284	-17.604	-17.604	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.058	-0.050	9.332	-1.953	-1.953	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.902	-0.937	9.179	-23.851	-23.851	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.889	-0.935	5.169	-49.047	-48.973	-0.001	-0.003	-0.070	0.000
23	A	24	VAL	0	-0.048	-0.034	7.895	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.013	0.004	10.543	1.491	1.491	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.001	-0.005	13.659	0.356	0.356	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.001	0.012	12.922	0.585	0.585	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.013	0.002	16.080	0.298	0.298	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.025	-0.032	17.339	0.606	0.606	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.832	-0.910	19.710	-13.496	-13.496	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.014	-0.005	21.817	0.275	0.275	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.045	0.031	23.609	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.074	-0.058	24.015	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.042	0.009	17.907	-0.427	-0.427	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.906	-0.958	19.194	-14.672	-14.672	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.866	-0.910	20.166	-12.504	-12.504	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.004	0.003	17.193	-0.252	-0.252	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.013	-0.002	14.071	-0.929	-0.929	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.037	-0.015	15.905	-0.588	-0.588	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.859	0.914	17.278	13.004	13.004	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.009	-0.001	13.198	-0.226	-0.226	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.045	-0.018	12.618	-0.918	-0.918	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.063	-0.020	13.244	-0.236	-0.236	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.043	0.031	14.654	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.000	-0.003	8.721	-0.338	-0.338	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.030	-0.014	9.741	-0.772	-0.772	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.845	-0.929	10.788	-15.256	-15.256	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.000	0.012	12.674	0.232	0.232	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.048	-0.031	6.584	-0.612	-0.612	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-1.005	-1.003	10.420	-17.858	-17.858	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.998	-0.991	12.722	-14.338	-14.338	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.107	-0.052	12.954	1.133	1.133	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.006	-0.011	12.941	-0.199	-0.199	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.012	-0.004	7.239	-1.333	-1.333	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.063	-0.015	8.239	-1.174	-1.174	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.045	0.022	3.177	-3.454	-2.728	0.080	-0.271	-0.535	0.001
56	A	57	GLU	-1	-0.987	-0.977	2.335	-50.852	-48.806	1.095	-1.185	-1.956	-0.003
57	A	58	LEU	0	-0.007	0.005	2.050	-9.437	-10.304	6.543	-2.833	-2.843	-0.033
58	A	59	PRO	0	-0.044	-0.044	4.747	1.006	1.205	-0.001	-0.031	-0.166	0.000
59	A	60	VAL	0	0.016	-0.002	2.072	-5.889	-4.310	1.448	-1.153	-1.875	0.000
60	A	61	GLU	-1	-0.857	-0.880	3.910	-41.644	-40.846	0.002	-0.238	-0.561	0.000
61	A	62	LEU	0	0.040	0.017	5.776	-5.150	-5.150	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.824	0.897	5.200	43.973	43.973	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.027	0.022	8.394	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.857	-0.909	8.261	-31.028	-31.028	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.067	0.034	12.424	0.858	0.858	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.028	-0.013	15.439	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.956	0.975	17.665	12.745	12.745	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.004	0.011	21.271	-0.233	-0.233	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.001	-0.011	22.218	0.362	0.362	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.005	-0.003	25.326	0.142	0.142	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.003	0.009	25.357	0.201	0.201	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)