FMO DATABASE

FMODB ID: 3J33L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-567651.060249
FMO2-HF: Nuclear repulsion	533588.147104
FMO2-HF: Total energy	-34062.913145
FMO2-MP2: Total energy	-34157.427252

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.
-0.918	3.163	0.688	-1.751	-3.018	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 : 0.057 / q_NPA : 0.015

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	C	96	GLY	0	0.041	0.003	3.808	-0.961	1.241	-0.031	-1.096	-1.075	0.002
4	C	97	SER	0	-0.048	-0.036	6.706	0.322	0.322	0.000	0.000	0.000	0.000
5	C	98	ASP	-1	-0.807	-0.919	9.833	-0.890	-0.890	0.000	0.000	0.000	0.000
6	C	99	GLY	0	0.001	0.023	8.485	0.092	0.092	0.000	0.000	0.000	0.000
7	C	100	LEU	0	-0.062	-0.035	7.744	-0.025	-0.025	0.000	0.000	0.000	0.000
8	C	101	PRO	0	0.028	0.022	3.980	-0.704	-0.388	0.000	-0.100	-0.216	0.000
9	C	102	LEU	0	0.002	0.026	2.318	0.303	1.440	0.721	-0.529	-1.329	0.000
10	C	103	ASP	-1	-0.765	-0.855	4.046	-0.777	-0.539	-0.001	-0.015	-0.222	0.000
11	C	104	PRO	0	0.028	-0.003	5.869	-0.100	-0.100	0.000	0.000	0.000	0.000
12	C	105	ARG	1	0.755	0.846	8.557	1.263	1.263	0.000	0.000	0.000	0.000
13	C	106	ASP	-1	-0.908	-0.949	4.508	-2.871	-2.683	-0.001	-0.011	-0.176	0.000
14	C	107	TRP	0	-0.093	-0.042	7.487	0.418	0.418	0.000	0.000	0.000	0.000
15	C	108	THR	0	0.045	0.012	9.645	0.287	0.287	0.000	0.000	0.000	0.000
16	C	109	ARG	1	0.950	0.973	11.953	0.231	0.231	0.000	0.000	0.000	0.000
17	C	110	ALA	0	0.010	0.003	12.701	0.011	0.011	0.000	0.000	0.000	0.000
18	C	111	ASP	-1	-0.804	-0.908	8.707	-1.089	-1.089	0.000	0.000	0.000	0.000
19	C	112	VAL	0	-0.003	0.006	11.684	0.013	0.013	0.000	0.000	0.000	0.000
20	C	113	TRP	0	-0.014	-0.029	14.576	0.052	0.052	0.000	0.000	0.000	0.000
21	C	114	LYS	1	0.956	0.990	10.050	0.520	0.520	0.000	0.000	0.000	0.000
22	C	115	TRP	0	-0.054	-0.035	13.353	0.037	0.037	0.000	0.000	0.000	0.000
23	C	116	LEU	0	-0.036	-0.016	15.020	0.043	0.043	0.000	0.000	0.000	0.000
24	C	117	ILE	0	0.011	0.010	18.240	0.031	0.031	0.000	0.000	0.000	0.000
25	C	118	ASN	0	0.011	-0.001	14.304	0.080	0.080	0.000	0.000	0.000	0.000
26	C	119	MET	0	-0.037	-0.009	17.692	0.017	0.017	0.000	0.000	0.000	0.000
27	C	120	ALA	0	-0.015	0.002	20.094	0.024	0.024	0.000	0.000	0.000	0.000
28	C	121	VAL	0	0.016	0.007	21.276	0.021	0.021	0.000	0.000	0.000	0.000
29	C	122	SER	0	-0.056	-0.027	20.196	0.015	0.015	0.000	0.000	0.000	0.000
30	C	123	GLU	-1	-0.981	-1.005	22.349	-0.213	-0.213	0.000	0.000	0.000	0.000
31	C	124	GLY	0	-0.014	0.020	25.025	0.014	0.014	0.000	0.000	0.000	0.000
32	C	125	LEU	0	-0.075	-0.040	25.362	0.009	0.009	0.000	0.000	0.000	0.000
33	C	126	GLU	-1	-0.919	-0.964	26.952	-0.109	-0.109	0.000	0.000	0.000	0.000
34	C	127	VAL	0	-0.028	-0.012	23.493	-0.015	-0.015	0.000	0.000	0.000	0.000
35	C	128	THR	0	0.032	0.021	25.971	0.013	0.013	0.000	0.000	0.000	0.000
36	C	129	ALA	0	0.040	0.002	25.197	-0.019	-0.019	0.000	0.000	0.000	0.000
37	C	130	GLU	-1	-0.877	-0.958	25.602	-0.135	-0.135	0.000	0.000	0.000	0.000
38	C	131	LEU	0	-0.002	0.006	22.570	-0.010	-0.010	0.000	0.000	0.000	0.000
39	C	132	PRO	0	0.019	-0.006	20.588	-0.020	-0.020	0.000	0.000	0.000	0.000
40	C	133	GLN	0	0.000	0.010	22.178	-0.010	-0.010	0.000	0.000	0.000	0.000
41	C	134	LYS	1	0.933	0.983	24.744	0.161	0.161	0.000	0.000	0.000	0.000
42	C	135	PHE	0	-0.044	-0.029	20.052	-0.009	-0.009	0.000	0.000	0.000	0.000
43	C	136	PRO	0	0.010	0.023	20.117	-0.032	-0.032	0.000	0.000	0.000	0.000
44	C	137	MET	0	-0.036	-0.029	18.380	0.012	0.012	0.000	0.000	0.000	0.000
45	C	138	ASN	0	0.006	0.000	13.323	-0.008	-0.008	0.000	0.000	0.000	0.000
46	C	139	GLY	0	0.090	0.031	11.985	0.047	0.047	0.000	0.000	0.000	0.000
47	C	140	LYS	1	0.959	0.968	12.478	0.592	0.592	0.000	0.000	0.000	0.000
48	C	141	ALA	0	0.011	0.008	14.541	0.045	0.045	0.000	0.000	0.000	0.000
49	C	142	LEU	0	0.026	0.007	15.379	0.042	0.042	0.000	0.000	0.000	0.000
50	C	143	CYS	0	-0.082	-0.026	13.913	0.005	0.005	0.000	0.000	0.000	0.000
51	C	144	LEU	0	-0.054	-0.023	16.718	0.035	0.035	0.000	0.000	0.000	0.000
52	C	145	MET	0	-0.058	-0.007	19.803	0.049	0.049	0.000	0.000	0.000	0.000
53	C	146	SER	0	0.056	0.015	21.511	-0.012	-0.012	0.000	0.000	0.000	0.000
54	C	147	LEU	0	0.024	-0.004	24.271	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	148	ASP	-1	-0.906	-0.957	25.288	-0.175	-0.175	0.000	0.000	0.000	0.000
56	C	149	MET	0	0.029	0.033	24.690	0.004	0.004	0.000	0.000	0.000	0.000
57	C	150	TYR	0	0.021	-0.001	17.964	0.002	0.002	0.000	0.000	0.000	0.000
58	C	151	LEU	0	-0.030	-0.017	24.880	0.008	0.008	0.000	0.000	0.000	0.000
59	C	152	CYS	0	-0.021	0.005	28.307	0.012	0.012	0.000	0.000	0.000	0.000
60	C	153	ARG	1	0.836	0.927	24.292	0.249	0.249	0.000	0.000	0.000	0.000
61	C	154	VAL	0	-0.005	-0.015	24.841	0.008	0.008	0.000	0.000	0.000	0.000
62	C	155	PRO	0	0.035	0.028	27.938	-0.009	-0.009	0.000	0.000	0.000	0.000
63	C	156	VAL	0	0.020	0.002	30.568	0.001	0.001	0.000	0.000	0.000	0.000
64	C	157	GLY	0	0.082	0.037	27.014	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	158	GLY	0	0.028	0.021	24.909	-0.022	-0.022	0.000	0.000	0.000	0.000
66	C	159	LYS	1	0.949	0.945	23.954	0.160	0.160	0.000	0.000	0.000	0.000
67	C	160	MET	0	-0.010	0.004	22.866	-0.013	-0.013	0.000	0.000	0.000	0.000
68	C	161	LEU	0	0.035	0.038	19.997	-0.032	-0.032	0.000	0.000	0.000	0.000
69	C	162	TYR	0	0.004	-0.001	18.940	-0.051	-0.051	0.000	0.000	0.000	0.000
70	C	163	ARG	1	0.924	0.948	19.295	0.216	0.216	0.000	0.000	0.000	0.000
71	C	164	ASP	-1	-0.777	-0.878	15.740	-0.575	-0.575	0.000	0.000	0.000	0.000
72	C	165	PHE	0	0.034	0.012	12.948	-0.072	-0.072	0.000	0.000	0.000	0.000
73	C	166	ARG	1	0.939	0.965	14.358	0.352	0.352	0.000	0.000	0.000	0.000
74	C	167	VAL	0	-0.012	0.017	14.587	-0.020	-0.020	0.000	0.000	0.000	0.000
75	C	168	ARG	1	0.829	0.921	10.375	0.867	0.867	0.000	0.000	0.000	0.000
76	C	169	LEU	0	0.028	0.004	10.811	-0.107	-0.107	0.000	0.000	0.000	0.000
77	C	170	ALA	0	-0.014	-0.009	12.158	-0.016	-0.016	0.000	0.000	0.000	0.000
78	C	171	ARG	1	0.967	0.971	9.533	0.692	0.692	0.000	0.000	0.000	0.000
79	C	172	ALA	0	0.032	0.037	8.094	0.002	0.002	0.000	0.000	0.000	0.000
80	C	173	MET	0	-0.123	-0.082	9.405	0.051	0.051	0.000	0.000	0.000	0.000
81	C	174	SER	0	-0.028	0.021	11.872	0.110	0.110	0.000	0.000	0.000	0.000
82	C	175	ARG	1	0.952	0.987	8.936	0.652	0.652	0.000	0.000	0.000	0.000

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