FMO DATABASE

FMODB ID: 49Q9N

Calculation Name: 5COS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5COS

Chain ID: C

ChEMBL ID:

UniProt ID: A0A084

Base Structure: X-ray

Registration Date: 2023-06-22

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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-316837.281641
FMO2-HF: Nuclear repulsion	292662.925989
FMO2-HF: Total energy	-24174.355652
FMO2-MP2: Total energy	-24242.964188

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:8:SER)

Summations of interaction energy for fragment #1(C:8:SER)

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.
-0.673	1.19	-0.03	-0.75	-1.083	0.003

Interaction energy analysis for fragmet #1(C:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.023

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	10	PRO	0	0.034	0.015	3.774	-0.305	1.472	-0.029	-0.742	-1.006	0.003
4	C	11	GLY	0	0.063	0.024	6.410	0.554	0.554	0.000	0.000	0.000	0.000
5	C	12	GLU	-1	-0.848	-0.917	8.701	-0.508	-0.508	0.000	0.000	0.000	0.000
6	C	13	VAL	0	-0.054	-0.028	8.136	0.168	0.168	0.000	0.000	0.000	0.000
7	C	14	ALA	0	-0.010	-0.008	7.189	0.283	0.283	0.000	0.000	0.000	0.000
8	C	15	GLU	-1	-0.859	-0.922	9.175	-0.126	-0.126	0.000	0.000	0.000	0.000
9	C	16	GLN	0	-0.009	-0.005	12.694	0.031	0.031	0.000	0.000	0.000	0.000
10	C	17	ALA	0	-0.025	-0.024	10.467	0.060	0.060	0.000	0.000	0.000	0.000
11	C	18	MET	0	-0.036	-0.016	12.413	0.102	0.102	0.000	0.000	0.000	0.000
12	C	19	HIS	0	0.023	0.018	13.901	0.013	0.013	0.000	0.000	0.000	0.000
13	C	20	TRP	0	0.035	-0.001	16.099	0.022	0.022	0.000	0.000	0.000	0.000
14	C	21	HIS	0	-0.082	-0.068	14.575	0.015	0.015	0.000	0.000	0.000	0.000
15	C	22	LEU	0	-0.021	-0.026	16.647	0.006	0.006	0.000	0.000	0.000	0.000
16	C	23	GLU	-1	-0.877	-0.928	19.154	0.032	0.032	0.000	0.000	0.000	0.000
17	C	24	LEU	0	-0.108	-0.074	19.661	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	25	GLN	0	-0.111	-0.043	19.516	0.014	0.014	0.000	0.000	0.000	0.000
19	C	26	GLU	-1	-0.919	-0.935	22.237	0.075	0.075	0.000	0.000	0.000	0.000
20	C	27	PRO	0	-0.050	-0.031	25.556	0.001	0.001	0.000	0.000	0.000	0.000
21	C	28	ALA	0	-0.016	-0.007	28.678	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	29	VAL	0	0.037	0.030	24.841	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	30	SER	0	0.004	0.012	27.886	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	31	ALA	0	0.059	0.008	27.915	0.001	0.001	0.000	0.000	0.000	0.000
25	C	32	ALA	0	0.011	0.004	28.201	-0.004	-0.004	0.000	0.000	0.000	0.000
26	C	33	THR	0	0.072	0.031	23.708	-0.014	-0.014	0.000	0.000	0.000	0.000
27	C	34	LEU	0	0.001	0.008	23.705	-0.004	-0.004	0.000	0.000	0.000	0.000
28	C	35	ALA	0	-0.009	-0.004	23.384	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	36	ALA	0	0.006	0.002	23.293	-0.015	-0.015	0.000	0.000	0.000	0.000
30	C	37	CYS	0	-0.015	0.009	18.979	-0.019	-0.019	0.000	0.000	0.000	0.000
31	C	38	MET	0	-0.028	-0.024	18.795	-0.011	-0.011	0.000	0.000	0.000	0.000
32	C	39	SER	0	0.013	0.016	19.743	-0.027	-0.027	0.000	0.000	0.000	0.000
33	C	40	TRP	0	-0.003	-0.010	11.672	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	41	ARG	1	0.813	0.865	15.059	-0.137	-0.137	0.000	0.000	0.000	0.000
35	C	42	GLN	0	-0.028	-0.022	15.208	-0.034	-0.034	0.000	0.000	0.000	0.000
36	C	43	ALA	0	-0.019	0.017	16.716	-0.019	-0.019	0.000	0.000	0.000	0.000
37	C	44	HIS	0	0.038	0.016	9.906	-0.046	-0.046	0.000	0.000	0.000	0.000
38	C	45	PRO	0	0.072	0.040	10.934	0.018	0.018	0.000	0.000	0.000	0.000
39	C	46	LEU	0	-0.017	-0.016	5.182	-0.017	-0.017	0.000	0.000	0.000	0.000
40	C	47	HIS	1	0.847	0.941	8.655	0.606	0.606	0.000	0.000	0.000	0.000
41	C	48	GLU	-1	-0.680	-0.803	11.169	0.198	0.198	0.000	0.000	0.000	0.000
42	C	49	HIS	0	0.002	-0.004	4.325	0.084	0.170	-0.001	-0.008	-0.077	0.000
43	C	50	ALA	0	0.006	-0.005	6.949	0.434	0.434	0.000	0.000	0.000	0.000
44	C	51	TRP	0	0.034	0.015	7.928	0.384	0.384	0.000	0.000	0.000	0.000
45	C	52	GLN	0	-0.024	-0.021	10.170	0.169	0.169	0.000	0.000	0.000	0.000
46	C	53	ARG	1	0.911	0.953	5.372	-1.354	-1.354	0.000	0.000	0.000	0.000
47	C	54	THR	0	0.027	0.008	8.389	0.212	0.212	0.000	0.000	0.000	0.000
48	C	55	GLN	0	0.025	0.036	10.114	-0.091	-0.091	0.000	0.000	0.000	0.000
49	C	56	VAL	0	-0.024	-0.006	10.613	-0.037	-0.037	0.000	0.000	0.000	0.000
50	C	57	PHE	0	-0.025	-0.034	7.626	-0.024	-0.024	0.000	0.000	0.000	0.000
51	C	58	ALA	0	0.028	0.037	11.843	-0.097	-0.097	0.000	0.000	0.000	0.000
52	C	59	GLN	0	-0.044	-0.017	14.570	-0.051	-0.051	0.000	0.000	0.000	0.000
53	C	60	ARG	1	0.960	0.970	11.133	-0.786	-0.786	0.000	0.000	0.000	0.000
54	C	61	LEU	0	0.005	0.006	14.288	-0.054	-0.054	0.000	0.000	0.000	0.000
55	C	62	ARG	1	0.937	0.959	16.617	-0.379	-0.379	0.000	0.000	0.000	0.000
56	C	63	GLU	-1	-0.945	-0.968	19.457	0.307	0.307	0.000	0.000	0.000	0.000
57	C	64	MET	0	-0.061	-0.017	17.097	0.007	0.007	0.000	0.000	0.000	0.000
58	C	65	ARG	1	0.922	0.977	20.182	-0.281	-0.281	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:8:SER)