FMO DATABASE

FMODB ID: 43Z3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-380868.043438
FMO2-HF: Nuclear repulsion	354276.34487
FMO2-HF: Total energy	-26591.698568
FMO2-MP2: Total energy	-26670.476509

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.
-221.981	-216.759	11.608	-7.247	-9.58	-0.046

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 : 0.977 / q_NPA : 0.977

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	-0.006	0.011	3.490	-8.244	-6.139	0.036	-0.734	-1.407	0.000
4	A	5	LYS	1	0.905	0.956	3.751	47.890	48.160	0.001	-0.035	-0.235	0.000
5	A	6	VAL	0	0.045	0.037	7.328	1.451	1.451	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.039	-0.020	9.972	1.407	1.407	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.022	0.016	13.700	0.777	0.777	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.046	-0.035	17.063	0.300	0.300	0.000	0.000	0.000	0.000
9	A	10	TRP	0	-0.050	-0.020	19.819	0.378	0.378	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.832	-0.910	23.292	-11.136	-11.136	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.043	-0.041	26.127	0.266	0.266	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.995	-0.990	29.259	-9.359	-9.359	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.020	-0.009	28.497	0.307	0.307	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.050	-0.009	29.652	0.037	0.037	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.044	-0.028	25.527	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.036	-0.021	20.304	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.038	0.001	20.042	0.047	0.047	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.043	-0.026	15.889	-0.534	-0.534	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.901	-0.942	14.662	-17.303	-17.303	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.057	-0.052	9.789	-1.813	-1.813	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.899	-0.936	9.537	-23.464	-23.464	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.909	-0.954	5.556	-44.815	-44.815	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.062	-0.036	8.333	-0.275	-0.275	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.007	-0.003	10.281	1.549	1.549	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.008	-0.001	13.492	0.314	0.314	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.003	0.009	12.825	0.544	0.544	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.016	0.005	15.908	0.291	0.291	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.033	-0.026	16.936	0.538	0.538	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.832	-0.910	19.906	-13.238	-13.238	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.070	-0.045	21.978	0.302	0.302	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.055	0.039	23.734	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.041	-0.013	24.697	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.058	0.012	18.971	-0.374	-0.374	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.915	-0.956	19.756	-14.519	-14.519	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.933	-0.973	20.082	-12.283	-12.283	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.019	0.006	17.512	-0.232	-0.232	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.005	0.003	14.461	-0.843	-0.843	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.043	-0.014	15.831	-0.583	-0.583	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.902	0.938	17.231	12.665	12.665	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.016	0.007	13.069	-0.215	-0.215	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.033	-0.012	12.592	-0.918	-0.918	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.056	-0.019	13.243	-0.276	-0.276	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.036	0.019	14.639	-0.194	-0.194	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.004	0.002	8.651	-0.341	-0.341	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.041	-0.016	9.745	-0.896	-0.896	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.841	-0.935	10.791	-15.293	-15.293	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.010	0.020	12.513	0.162	0.162	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.062	-0.023	6.299	-0.622	-0.622	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-1.009	-1.007	10.376	-17.851	-17.851	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.990	-0.989	12.744	-14.477	-14.477	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.095	-0.055	12.822	1.331	1.331	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.008	-0.012	12.924	-0.229	-0.229	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.016	-0.006	7.317	-1.297	-1.297	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.065	-0.015	8.278	-1.092	-1.092	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.044	0.019	2.914	-3.408	-2.836	0.091	-0.181	-0.481	0.000
56	A	57	GLU	-1	-0.976	-0.975	2.477	-42.553	-41.114	0.555	-0.676	-1.317	0.001
57	A	58	LEU	0	-0.013	0.008	1.895	-13.062	-14.610	8.962	-4.077	-3.336	-0.047
58	A	59	PRO	0	-0.042	-0.044	4.586	1.101	1.261	-0.001	-0.037	-0.122	0.000
59	A	60	VAL	0	0.021	-0.002	2.080	-6.262	-4.735	1.962	-1.294	-2.196	0.000
60	A	61	GLU	-1	-0.951	-0.947	4.043	-36.322	-35.625	0.002	-0.213	-0.486	0.000
61	A	62	LEU	0	0.040	0.016	5.671	-4.720	-4.720	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.909	0.950	5.453	41.158	41.158	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.033	0.012	9.517	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.958	-0.980	9.183	-29.079	-29.079	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.060	0.033	13.278	0.863	0.863	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.026	-0.015	15.903	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.967	0.977	18.102	12.732	12.732	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.016	0.008	21.439	-0.257	-0.257	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.013	-0.007	22.277	0.354	0.354	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.007	-0.002	25.231	0.140	0.140	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.006	0.004	25.000	0.216	0.216	0.000	0.000	0.000	0.000

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