FMO DATABASE

FMODB ID: 395ZL

Calculation Name: 3CS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CS5

Chain ID: A

ChEMBL ID:

UniProt ID: P35087

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:

Apendix: None

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	48
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-219780.268577
FMO2-HF: Nuclear repulsion	199114.55342
FMO2-HF: Total energy	-20665.715157
FMO2-MP2: Total energy	-20725.643834

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-3.381	-5.856	19.843	-7.36	-10.009	-0.031

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.020

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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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	14	GLN	0	0.039	0.020	3.212	-1.896	-1.090	0.024	0.183	-1.013	0.003
4	A	15	GLN	0	-0.014	0.002	2.101	-2.760	-6.015	16.263	-6.749	-6.259	-0.026
5	A	16	PHE	0	0.009	0.006	2.524	-0.580	-0.606	3.556	-0.794	-2.737	-0.008
6	A	17	ASP	-1	-0.839	-0.909	6.466	0.588	0.588	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.032	-0.021	7.209	0.018	0.018	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.090	-0.060	6.738	0.231	0.231	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.941	0.959	8.838	0.297	0.297	0.000	0.000	0.000	0.000
10	A	21	TYR	0	0.009	-0.015	10.914	0.022	0.022	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.854	0.954	10.121	0.515	0.515	0.000	0.000	0.000	0.000
12	A	23	GLN	0	-0.034	-0.029	13.431	0.053	0.053	0.000	0.000	0.000	0.000
13	A	24	GLN	0	0.067	0.051	16.401	0.011	0.011	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.016	-0.005	17.909	0.017	0.017	0.000	0.000	0.000	0.000
15	A	26	ARG	1	0.869	0.933	15.386	0.252	0.252	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.904	-0.948	21.454	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.074	0.028	21.766	0.008	0.008	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.022	0.008	25.150	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.976	0.952	27.420	0.038	0.038	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.817	-0.937	28.454	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.922	-0.931	27.604	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.117	-0.059	22.193	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.974	-0.975	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	35	ASP	-1	-0.775	-0.949	26.417	0.023	0.023	0.000	0.000	0.000	0.000
25	A	36	LEU	0	-0.022	-0.004	21.341	0.011	0.011	0.000	0.000	0.000	0.000
26	A	37	PHE	0	-0.056	-0.050	20.443	0.007	0.007	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.082	0.005	23.492	0.010	0.010	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.926	-0.965	23.959	0.064	0.064	0.000	0.000	0.000	0.000
29	A	40	VAL	0	0.039	0.025	19.432	0.019	0.019	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.049	-0.049	21.638	0.019	0.019	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.928	0.982	23.487	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	43	GLN	0	0.059	0.015	19.523	0.013	0.013	0.000	0.000	0.000	0.000
33	A	44	LYS	1	0.947	0.994	18.542	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	45	MET	0	-0.001	0.021	20.264	0.018	0.018	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.013	0.006	22.821	0.003	0.003	0.000	0.000	0.000	0.000
36	A	47	HIS	0	-0.003	-0.034	17.512	0.035	0.035	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.881	-0.906	21.186	0.125	0.125	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.038	-0.047	23.021	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	50	ILE	0	-0.013	0.005	20.563	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	51	PHE	0	0.027	0.008	19.572	0.008	0.008	0.000	0.000	0.000	0.000
41	A	52	LYS	1	1.011	0.992	21.721	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.000	0.001	25.271	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	54	MET	0	0.012	-0.007	21.095	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.101	-0.025	22.890	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.812	0.915	25.232	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	57	GLN	0	-0.038	-0.038	26.919	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.031	0.045	26.485	0.003	0.003	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.022	0.002	27.375	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)