FMO DATABASE

FMODB ID: NNVVQ

Calculation Name: 1SV4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SV4

Chain ID: A

ChEMBL ID:

UniProt ID: Q01842

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-534780.834167
FMO2-HF: Nuclear repulsion	502659.64286
FMO2-HF: Total energy	-32121.191307
FMO2-MP2: Total energy	-32212.946911

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:42:GLN)

Summations of interaction energy for fragment #1(A:42:GLN)

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.
-42.305	-37.879	11.427	-8.007	-7.844	-0.086

Interaction energy analysis for fragmet #1(A:42:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.059

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	44	PRO	0	-0.018	-0.014	3.832	-0.484	0.791	-0.004	-0.487	-0.784	0.002
4	A	45	PRO	0	0.044	0.009	5.446	0.300	0.300	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.049	-0.014	8.002	0.022	0.022	0.000	0.000	0.000	0.000
6	A	47	LEU	0	-0.033	0.000	8.545	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	48	PRO	0	0.000	0.006	11.220	0.118	0.118	0.000	0.000	0.000	0.000
8	A	49	SER	0	0.066	0.032	11.959	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	50	ASP	-1	-0.812	-0.905	13.000	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	51	PRO	0	0.064	0.012	13.234	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.868	0.935	15.628	0.113	0.113	0.000	0.000	0.000	0.000
12	A	53	LEU	0	-0.070	-0.040	18.081	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	54	TRP	0	-0.058	-0.011	11.134	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	55	SER	0	0.021	-0.015	17.533	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	56	ARG	1	0.943	0.950	18.295	0.181	0.181	0.000	0.000	0.000	0.000
16	A	57	GLU	-1	-0.870	-0.942	17.818	-0.275	-0.275	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.769	-0.851	14.523	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	59	VAL	0	0.002	0.001	13.657	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	60	LEU	0	-0.035	-0.003	14.173	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	61	VAL	0	-0.009	-0.016	9.993	-0.192	-0.192	0.000	0.000	0.000	0.000
21	A	62	PHE	0	0.040	0.023	9.096	-0.385	-0.385	0.000	0.000	0.000	0.000
22	A	63	LEU	0	0.024	0.005	9.684	-0.405	-0.405	0.000	0.000	0.000	0.000
23	A	64	ARG	1	0.912	0.956	10.625	0.566	0.566	0.000	0.000	0.000	0.000
24	A	65	PHE	0	-0.011	-0.007	2.380	-0.041	0.986	0.432	-0.414	-1.044	0.001
25	A	66	CYS	0	-0.001	0.004	6.921	-0.954	-0.954	0.000	0.000	0.000	0.000
26	A	67	VAL	0	-0.029	-0.024	8.764	-0.253	-0.253	0.000	0.000	0.000	0.000
27	A	68	ARG	1	0.934	0.967	3.930	4.448	4.641	-0.001	-0.019	-0.173	0.000
28	A	69	GLU	-1	-0.880	-0.921	1.814	-44.351	-42.420	11.000	-7.087	-5.843	-0.089
29	A	70	PHE	0	-0.050	-0.038	5.665	0.049	0.049	0.000	0.000	0.000	0.000
30	A	71	ASP	-1	-0.924	-0.942	8.718	-2.262	-2.262	0.000	0.000	0.000	0.000
31	A	72	LEU	0	-0.078	-0.020	10.720	0.491	0.491	0.000	0.000	0.000	0.000
32	A	73	PRO	0	0.006	-0.015	13.466	0.056	0.056	0.000	0.000	0.000	0.000
33	A	74	LYS	1	0.913	0.955	15.996	0.631	0.631	0.000	0.000	0.000	0.000
34	A	75	LEU	0	0.047	0.027	15.007	0.041	0.041	0.000	0.000	0.000	0.000
35	A	76	ASP	-1	-0.863	-0.936	18.257	-0.439	-0.439	0.000	0.000	0.000	0.000
36	A	77	PHE	0	0.005	-0.034	14.349	0.004	0.004	0.000	0.000	0.000	0.000
37	A	78	ASP	-1	-0.824	-0.886	19.771	-0.324	-0.324	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.076	-0.022	22.342	0.043	0.043	0.000	0.000	0.000	0.000
39	A	80	PHE	0	-0.024	-0.025	18.748	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	81	GLN	0	-0.041	-0.009	20.304	0.026	0.026	0.000	0.000	0.000	0.000
41	A	82	MET	0	-0.115	-0.058	20.752	0.054	0.054	0.000	0.000	0.000	0.000
42	A	83	ASN	0	0.027	0.009	20.407	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	84	GLY	0	0.090	0.036	18.013	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.962	0.988	18.818	0.110	0.110	0.000	0.000	0.000	0.000
45	A	86	ARG	1	0.903	0.946	21.936	0.247	0.247	0.000	0.000	0.000	0.000
46	A	87	LEU	0	0.053	0.033	15.240	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	88	CYS	0	-0.035	-0.019	17.847	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	89	LEU	0	-0.093	-0.047	19.473	0.023	0.023	0.000	0.000	0.000	0.000
49	A	90	LEU	0	-0.063	-0.006	19.892	0.012	0.012	0.000	0.000	0.000	0.000
50	A	91	THR	0	0.005	-0.028	21.614	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	92	ARG	1	0.886	0.898	20.811	0.480	0.480	0.000	0.000	0.000	0.000
52	A	93	ALA	0	0.019	-0.001	21.852	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	94	ASP	-1	-0.839	-0.873	23.325	-0.339	-0.339	0.000	0.000	0.000	0.000
54	A	95	PHE	0	0.003	-0.011	16.238	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	96	GLY	0	-0.007	-0.003	20.801	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	97	HIS	0	-0.068	-0.050	22.723	0.012	0.012	0.000	0.000	0.000	0.000
57	A	98	ARG	1	0.860	0.937	21.438	0.418	0.418	0.000	0.000	0.000	0.000
58	A	99	CYS	0	-0.024	0.003	17.216	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	100	PRO	0	0.023	0.010	20.681	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	101	GLY	0	-0.029	0.001	20.417	0.005	0.005	0.000	0.000	0.000	0.000
61	A	102	ALA	0	0.047	-0.002	15.626	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	103	GLY	0	0.033	0.023	16.209	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	104	ASP	-1	-0.815	-0.890	17.146	-0.620	-0.620	0.000	0.000	0.000	0.000
64	A	105	VAL	0	0.044	0.035	11.587	0.045	0.045	0.000	0.000	0.000	0.000
65	A	106	LEU	0	-0.007	0.005	12.405	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	107	HIS	0	0.001	0.001	13.453	0.025	0.025	0.000	0.000	0.000	0.000
67	A	108	ASN	0	0.000	-0.009	13.263	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	109	VAL	0	0.042	0.009	8.110	0.123	0.123	0.000	0.000	0.000	0.000
69	A	110	LEU	0	0.003	-0.001	11.015	0.181	0.181	0.000	0.000	0.000	0.000
70	A	111	GLN	0	-0.013	-0.012	12.929	0.138	0.138	0.000	0.000	0.000	0.000
71	A	112	MET	0	-0.019	-0.007	10.018	0.121	0.121	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.040	0.037	7.785	0.089	0.089	0.000	0.000	0.000	0.000
73	A	114	ILE	0	-0.026	-0.020	11.818	0.080	0.080	0.000	0.000	0.000	0.000
74	A	115	ILE	0	-0.054	-0.027	15.354	0.046	0.046	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.945	-0.973	9.275	0.922	0.922	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.066	-0.027	13.697	0.053	0.053	0.000	0.000	0.000	0.000
77	A	118	HIS	0	-0.067	-0.031	15.417	0.000	0.000	0.000	0.000	0.000	0.000
78	A	119	SER	0	-0.063	-0.020	16.495	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:GLN)