FMO DATABASE

FMODB ID: 98NN2

Calculation Name: 1SV0-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SV0

Chain ID: C

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	OptAll
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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-569761.951068
FMO2-HF: Nuclear repulsion	535698.421297
FMO2-HF: Total energy	-34063.529771
FMO2-MP2: Total energy	-34157.982743

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:94:PRO)

Summations of interaction energy for fragment #1(C:94:PRO)

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.
-0.221	2.949	0.881	-1.396	-2.656	0.002

Interaction energy analysis for fragmet #1(C:94:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : -0.004

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	96	GLY	0	0.046	0.016	3.879	-0.934	0.672	-0.021	-0.794	-0.790	0.001
4	C	97	SER	0	-0.016	-0.025	7.046	0.269	0.269	0.000	0.000	0.000	0.000
5	C	98	ASP	-1	-0.792	-0.876	9.969	-0.345	-0.345	0.000	0.000	0.000	0.000
6	C	99	GLY	0	0.024	0.013	8.685	0.024	0.024	0.000	0.000	0.000	0.000
7	C	100	LEU	0	-0.048	0.000	8.359	0.138	0.138	0.000	0.000	0.000	0.000
8	C	101	PRO	0	0.013	0.000	4.327	-0.494	-0.303	-0.001	-0.061	-0.129	0.000
9	C	102	LEU	0	0.002	0.009	2.504	-0.320	0.862	0.904	-0.532	-1.555	0.001
10	C	103	ASP	-1	-0.781	-0.854	4.585	-0.611	-0.420	-0.001	-0.009	-0.182	0.000
11	C	104	PRO	0	0.023	-0.008	6.489	-0.014	-0.014	0.000	0.000	0.000	0.000
12	C	105	ARG	1	0.768	0.824	9.191	0.955	0.955	0.000	0.000	0.000	0.000
13	C	106	ASP	-1	-0.874	-0.941	6.183	-1.127	-1.127	0.000	0.000	0.000	0.000
14	C	107	TRP	0	-0.070	-0.028	8.056	0.239	0.239	0.000	0.000	0.000	0.000
15	C	108	THR	0	0.048	-0.013	9.614	0.129	0.129	0.000	0.000	0.000	0.000
16	C	109	ARG	1	0.900	0.940	11.852	0.079	0.079	0.000	0.000	0.000	0.000
17	C	110	ALA	0	0.034	0.022	13.061	0.005	0.005	0.000	0.000	0.000	0.000
18	C	111	ASP	-1	-0.777	-0.853	9.416	-0.260	-0.260	0.000	0.000	0.000	0.000
19	C	112	VAL	0	0.013	0.006	11.939	-0.011	-0.011	0.000	0.000	0.000	0.000
20	C	113	TRP	0	-0.022	-0.031	14.901	0.027	0.027	0.000	0.000	0.000	0.000
21	C	114	LYS	1	0.850	0.909	9.540	0.013	0.013	0.000	0.000	0.000	0.000
22	C	115	TRP	0	-0.041	-0.023	13.622	0.018	0.018	0.000	0.000	0.000	0.000
23	C	116	LEU	0	-0.031	-0.016	15.350	0.016	0.016	0.000	0.000	0.000	0.000
24	C	117	ILE	0	0.010	0.015	18.530	0.013	0.013	0.000	0.000	0.000	0.000
25	C	118	ASN	0	0.000	-0.005	14.135	0.041	0.041	0.000	0.000	0.000	0.000
26	C	119	MET	0	-0.036	-0.014	17.597	0.000	0.000	0.000	0.000	0.000	0.000
27	C	120	ALA	0	-0.012	-0.003	19.948	0.009	0.009	0.000	0.000	0.000	0.000
28	C	121	VAL	0	0.009	-0.001	21.213	0.009	0.009	0.000	0.000	0.000	0.000
29	C	122	SER	0	-0.079	-0.036	20.161	0.006	0.006	0.000	0.000	0.000	0.000
30	C	123	GLU	-1	-0.939	-0.980	22.291	-0.116	-0.116	0.000	0.000	0.000	0.000
31	C	124	GLY	0	-0.008	0.007	25.013	0.005	0.005	0.000	0.000	0.000	0.000
32	C	125	LEU	0	-0.076	-0.032	25.265	0.003	0.003	0.000	0.000	0.000	0.000
33	C	126	GLU	-1	-0.925	-0.964	27.562	-0.024	-0.024	0.000	0.000	0.000	0.000
34	C	127	VAL	0	-0.032	-0.022	23.660	-0.007	-0.007	0.000	0.000	0.000	0.000
35	C	128	THR	0	0.011	-0.006	26.303	0.011	0.011	0.000	0.000	0.000	0.000
36	C	129	ALA	0	0.027	0.005	25.315	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	130	GLU	-1	-0.837	-0.915	25.748	-0.042	-0.042	0.000	0.000	0.000	0.000
38	C	131	LEU	0	0.026	0.033	23.030	-0.009	-0.009	0.000	0.000	0.000	0.000
39	C	132	PRO	0	0.029	0.001	20.617	-0.014	-0.014	0.000	0.000	0.000	0.000
40	C	133	GLN	0	0.002	0.007	22.348	-0.012	-0.012	0.000	0.000	0.000	0.000
41	C	134	LYS	1	0.870	0.938	25.077	0.066	0.066	0.000	0.000	0.000	0.000
42	C	135	PHE	0	-0.016	-0.013	20.132	-0.013	-0.013	0.000	0.000	0.000	0.000
43	C	136	PRO	0	0.037	0.043	20.307	-0.010	-0.010	0.000	0.000	0.000	0.000
44	C	137	MET	0	-0.040	-0.024	18.939	0.002	0.002	0.000	0.000	0.000	0.000
45	C	138	ASN	0	0.024	-0.003	13.975	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	139	GLY	0	0.090	0.041	12.657	0.021	0.021	0.000	0.000	0.000	0.000
47	C	140	LYS	1	0.887	0.936	9.945	0.677	0.677	0.000	0.000	0.000	0.000
48	C	141	ALA	0	0.015	0.021	15.053	0.025	0.025	0.000	0.000	0.000	0.000
49	C	142	LEU	0	0.013	0.003	16.218	0.025	0.025	0.000	0.000	0.000	0.000
50	C	143	CYS	0	-0.070	-0.026	14.458	-0.011	-0.011	0.000	0.000	0.000	0.000
51	C	144	LEU	0	0.005	0.008	17.131	0.017	0.017	0.000	0.000	0.000	0.000
52	C	145	MET	0	-0.049	-0.001	20.658	0.030	0.030	0.000	0.000	0.000	0.000
53	C	146	SER	0	0.088	0.033	22.020	-0.014	-0.014	0.000	0.000	0.000	0.000
54	C	147	LEU	0	0.022	0.001	24.802	0.000	0.000	0.000	0.000	0.000	0.000
55	C	148	ASP	-1	-0.892	-0.940	25.659	-0.105	-0.105	0.000	0.000	0.000	0.000
56	C	149	MET	0	0.036	0.032	25.265	0.002	0.002	0.000	0.000	0.000	0.000
57	C	150	TYR	0	-0.014	-0.004	18.797	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	151	LEU	0	-0.041	-0.026	25.152	0.008	0.008	0.000	0.000	0.000	0.000
59	C	152	CYS	0	-0.033	-0.011	28.584	0.008	0.008	0.000	0.000	0.000	0.000
60	C	153	ARG	1	0.837	0.919	24.578	0.136	0.136	0.000	0.000	0.000	0.000
61	C	154	VAL	0	0.022	0.001	25.195	0.007	0.007	0.000	0.000	0.000	0.000
62	C	155	PRO	0	0.057	0.037	28.232	-0.006	-0.006	0.000	0.000	0.000	0.000
63	C	156	VAL	0	-0.018	-0.012	30.768	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	157	GLY	0	0.096	0.039	26.741	0.002	0.002	0.000	0.000	0.000	0.000
65	C	158	GLY	0	-0.001	0.008	24.654	-0.012	-0.012	0.000	0.000	0.000	0.000
66	C	159	LYS	1	0.957	0.956	23.826	0.080	0.080	0.000	0.000	0.000	0.000
67	C	160	MET	0	-0.018	0.003	22.835	-0.014	-0.014	0.000	0.000	0.000	0.000
68	C	161	LEU	0	0.022	0.027	19.995	-0.021	-0.021	0.000	0.000	0.000	0.000
69	C	162	TYR	0	0.020	0.004	18.968	-0.035	-0.035	0.000	0.000	0.000	0.000
70	C	163	ARG	1	0.945	0.968	19.252	0.124	0.124	0.000	0.000	0.000	0.000
71	C	164	ASP	-1	-0.742	-0.853	15.376	-0.351	-0.351	0.000	0.000	0.000	0.000
72	C	165	PHE	0	0.018	0.004	13.718	-0.056	-0.056	0.000	0.000	0.000	0.000
73	C	166	ARG	1	0.827	0.895	14.376	0.230	0.230	0.000	0.000	0.000	0.000
74	C	167	VAL	0	0.003	0.008	15.031	-0.021	-0.021	0.000	0.000	0.000	0.000
75	C	168	ARG	1	0.770	0.858	10.349	0.432	0.432	0.000	0.000	0.000	0.000
76	C	169	LEU	0	0.027	0.007	10.732	-0.086	-0.086	0.000	0.000	0.000	0.000
77	C	170	ALA	0	-0.004	0.003	12.437	-0.019	-0.019	0.000	0.000	0.000	0.000
78	C	171	ARG	1	0.918	0.957	9.640	0.431	0.431	0.000	0.000	0.000	0.000
79	C	172	ALA	0	0.049	0.041	8.338	-0.019	-0.019	0.000	0.000	0.000	0.000
80	C	173	MET	0	-0.057	-0.015	9.217	-0.023	-0.023	0.000	0.000	0.000	0.000
81	C	174	SER	0	-0.035	0.006	12.061	0.053	0.053	0.000	0.000	0.000	0.000
82	C	175	ARG	1	0.917	0.964	9.353	0.564	0.564	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:94:PRO)