FMO DATABASE

FMODB ID: LNMM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-568043.564661
FMO2-HF: Nuclear repulsion	533980.2622
FMO2-HF: Total energy	-34063.30246
FMO2-MP2: Total energy	-34157.781585

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.
-0.481	3.109	0.44	-1.422	-2.607	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 : 0.047 / q_NPA : 0.001

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	0.039	0.011	3.808	-0.989	0.921	-0.031	-0.925	-0.953	0.001
4	C	97	SER	0	-0.012	-0.023	6.776	0.338	0.338	0.000	0.000	0.000	0.000
5	C	98	ASP	-1	-0.812	-0.914	9.863	-0.584	-0.584	0.000	0.000	0.000	0.000
6	C	99	GLY	0	0.024	0.035	8.653	0.062	0.062	0.000	0.000	0.000	0.000
7	C	100	LEU	0	-0.064	-0.032	7.968	0.096	0.096	0.000	0.000	0.000	0.000
8	C	101	PRO	0	0.031	0.020	3.894	-0.594	-0.313	-0.001	-0.087	-0.194	0.000
9	C	102	LEU	0	0.014	0.023	2.435	0.168	1.219	0.474	-0.397	-1.128	0.001
10	C	103	ASP	-1	-0.748	-0.833	4.518	-0.748	-0.546	-0.001	-0.009	-0.192	0.000
11	C	104	PRO	0	0.044	0.009	6.250	-0.050	-0.050	0.000	0.000	0.000	0.000
12	C	105	ARG	1	0.741	0.808	8.865	1.222	1.222	0.000	0.000	0.000	0.000
13	C	106	ASP	-1	-0.928	-0.964	4.766	-2.364	-2.218	-0.001	-0.004	-0.140	0.000
14	C	107	TRP	0	-0.106	-0.049	7.695	0.402	0.402	0.000	0.000	0.000	0.000
15	C	108	THR	0	0.034	-0.008	9.643	0.181	0.181	0.000	0.000	0.000	0.000
16	C	109	ARG	1	0.946	0.971	11.907	0.114	0.114	0.000	0.000	0.000	0.000
17	C	110	ALA	0	0.019	0.010	12.877	0.000	0.000	0.000	0.000	0.000	0.000
18	C	111	ASP	-1	-0.769	-0.862	9.312	-0.467	-0.467	0.000	0.000	0.000	0.000
19	C	112	VAL	0	0.016	0.013	11.738	-0.007	-0.007	0.000	0.000	0.000	0.000
20	C	113	TRP	0	-0.014	-0.033	14.558	0.036	0.036	0.000	0.000	0.000	0.000
21	C	114	LYS	1	0.868	0.942	9.520	0.227	0.227	0.000	0.000	0.000	0.000
22	C	115	TRP	0	-0.045	-0.033	13.319	0.023	0.023	0.000	0.000	0.000	0.000
23	C	116	LEU	0	-0.034	-0.016	15.062	0.024	0.024	0.000	0.000	0.000	0.000
24	C	117	ILE	0	0.009	0.008	18.376	0.019	0.019	0.000	0.000	0.000	0.000
25	C	118	ASN	0	0.006	-0.003	14.411	0.055	0.055	0.000	0.000	0.000	0.000
26	C	119	MET	0	-0.026	-0.004	17.885	0.006	0.006	0.000	0.000	0.000	0.000
27	C	120	ALA	0	-0.009	0.002	20.175	0.014	0.014	0.000	0.000	0.000	0.000
28	C	121	VAL	0	0.018	0.007	21.422	0.013	0.013	0.000	0.000	0.000	0.000
29	C	122	SER	0	-0.056	-0.025	20.212	0.009	0.009	0.000	0.000	0.000	0.000
30	C	123	GLU	-1	-0.976	-1.001	22.361	-0.168	-0.168	0.000	0.000	0.000	0.000
31	C	124	GLY	0	-0.011	0.016	25.020	0.009	0.009	0.000	0.000	0.000	0.000
32	C	125	LEU	0	-0.086	-0.043	25.482	0.005	0.005	0.000	0.000	0.000	0.000
33	C	126	GLU	-1	-0.922	-0.964	27.046	-0.056	-0.056	0.000	0.000	0.000	0.000
34	C	127	VAL	0	-0.024	-0.015	23.582	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	128	THR	0	-0.004	-0.019	26.056	0.012	0.012	0.000	0.000	0.000	0.000
36	C	129	ALA	0	0.031	0.010	25.316	-0.012	-0.012	0.000	0.000	0.000	0.000
37	C	130	GLU	-1	-0.840	-0.925	25.685	-0.076	-0.076	0.000	0.000	0.000	0.000
38	C	131	LEU	0	-0.008	0.002	22.799	-0.010	-0.010	0.000	0.000	0.000	0.000
39	C	132	PRO	0	0.042	0.006	20.537	-0.018	-0.018	0.000	0.000	0.000	0.000
40	C	133	GLN	0	0.002	0.011	22.213	-0.012	-0.012	0.000	0.000	0.000	0.000
41	C	134	LYS	1	0.919	0.977	24.767	0.101	0.101	0.000	0.000	0.000	0.000
42	C	135	PHE	0	-0.039	-0.031	20.156	-0.013	-0.013	0.000	0.000	0.000	0.000
43	C	136	PRO	0	0.018	0.030	20.081	-0.018	-0.018	0.000	0.000	0.000	0.000
44	C	137	MET	0	-0.048	-0.035	18.618	0.006	0.006	0.000	0.000	0.000	0.000
45	C	138	ASN	0	0.019	0.004	13.687	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	139	GLY	0	0.099	0.041	12.335	0.029	0.029	0.000	0.000	0.000	0.000
47	C	140	LYS	1	0.968	0.976	11.935	0.590	0.590	0.000	0.000	0.000	0.000
48	C	141	ALA	0	0.014	0.009	14.770	0.029	0.029	0.000	0.000	0.000	0.000
49	C	142	LEU	0	0.035	0.018	15.855	0.032	0.032	0.000	0.000	0.000	0.000
50	C	143	CYS	0	-0.088	-0.033	14.336	-0.005	-0.005	0.000	0.000	0.000	0.000
51	C	144	LEU	0	-0.016	-0.008	17.029	0.025	0.025	0.000	0.000	0.000	0.000
52	C	145	MET	0	-0.055	-0.005	20.154	0.040	0.040	0.000	0.000	0.000	0.000
53	C	146	SER	0	0.073	0.024	21.888	-0.018	-0.018	0.000	0.000	0.000	0.000
54	C	147	LEU	0	0.031	-0.001	24.647	0.000	0.000	0.000	0.000	0.000	0.000
55	C	148	ASP	-1	-0.912	-0.958	25.722	-0.140	-0.140	0.000	0.000	0.000	0.000
56	C	149	MET	0	0.038	0.032	24.821	0.004	0.004	0.000	0.000	0.000	0.000
57	C	150	TYR	0	-0.015	-0.008	18.861	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	151	LEU	0	-0.027	-0.017	25.350	0.009	0.009	0.000	0.000	0.000	0.000
59	C	152	CYS	0	-0.030	0.003	28.795	0.011	0.011	0.000	0.000	0.000	0.000
60	C	153	ARG	1	0.863	0.943	24.636	0.187	0.187	0.000	0.000	0.000	0.000
61	C	154	VAL	0	-0.009	-0.023	25.213	0.009	0.009	0.000	0.000	0.000	0.000
62	C	155	PRO	0	0.046	0.029	28.323	-0.008	-0.008	0.000	0.000	0.000	0.000
63	C	156	VAL	0	0.000	-0.004	30.986	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	157	GLY	0	0.083	0.037	27.360	0.000	0.000	0.000	0.000	0.000	0.000
65	C	158	GLY	0	0.031	0.021	25.443	-0.017	-0.017	0.000	0.000	0.000	0.000
66	C	159	LYS	1	0.949	0.948	24.473	0.120	0.120	0.000	0.000	0.000	0.000
67	C	160	MET	0	-0.017	0.001	23.049	-0.018	-0.018	0.000	0.000	0.000	0.000
68	C	161	LEU	0	0.035	0.038	20.411	-0.027	-0.027	0.000	0.000	0.000	0.000
69	C	162	TYR	0	0.002	0.003	19.462	-0.045	-0.045	0.000	0.000	0.000	0.000
70	C	163	ARG	1	0.934	0.953	19.774	0.172	0.172	0.000	0.000	0.000	0.000
71	C	164	ASP	-1	-0.772	-0.869	15.735	-0.472	-0.472	0.000	0.000	0.000	0.000
72	C	165	PHE	0	0.025	0.004	13.430	-0.068	-0.068	0.000	0.000	0.000	0.000
73	C	166	ARG	1	0.862	0.925	14.815	0.299	0.299	0.000	0.000	0.000	0.000
74	C	167	VAL	0	-0.007	0.018	14.604	-0.029	-0.029	0.000	0.000	0.000	0.000
75	C	168	ARG	1	0.791	0.882	10.515	0.625	0.625	0.000	0.000	0.000	0.000
76	C	169	LEU	0	0.019	0.003	10.978	-0.114	-0.114	0.000	0.000	0.000	0.000
77	C	170	ALA	0	-0.021	-0.009	12.443	-0.031	-0.031	0.000	0.000	0.000	0.000
78	C	171	ARG	1	0.974	0.973	9.840	0.591	0.591	0.000	0.000	0.000	0.000
79	C	172	ALA	0	0.036	0.039	8.262	-0.018	-0.018	0.000	0.000	0.000	0.000
80	C	173	MET	0	-0.100	-0.044	9.557	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	174	SER	0	-0.041	0.013	11.815	0.098	0.098	0.000	0.000	0.000	0.000
82	C	175	ARG	1	0.950	0.974	8.936	0.722	0.722	0.000	0.000	0.000	0.000

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