FMO DATABASE

FMODB ID: 7245K

Calculation Name: 3BG4-D-Xray372

Preferred Name: Alpha-chymotrypsin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3BG4

Chain ID: D

ChEMBL ID: CHEMBL3314

UniProt ID: P00766

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	41
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-188938.583075
FMO2-HF: Nuclear repulsion	168711.517944
FMO2-HF: Total energy	-20227.065131
FMO2-MP2: Total energy	-20275.622332

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(D:12:CYS)

Summations of interaction energy for fragment #1(D:12:CYS)

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.
-31.381	-17.297	23.333	-14.274	-23.143	-0.02

Interaction energy analysis for fragmet #1(D:12:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / 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	D	14	GLU	-1	-1.022	-0.997	3.654	-2.954	-0.888	-0.006	-1.109	-0.952	0.004
4	D	15	LYS	1	0.850	0.916	3.890	-1.354	-0.908	-0.001	-0.099	-0.346	0.000
5	D	16	THR	0	0.045	0.022	2.243	-9.664	-7.473	2.785	-2.511	-2.464	-0.030
6	D	17	CYS	0	-0.087	-0.041	2.451	-2.723	1.096	12.577	-5.964	-10.432	-0.012
7	D	18	SER	0	0.020	-0.018	4.888	-0.651	-0.584	-0.002	-0.013	-0.052	0.000
8	D	19	PRO	0	-0.009	-0.023	6.214	-0.879	-0.879	0.000	0.000	0.000	0.000
9	D	20	ALA	0	-0.027	0.006	6.919	-0.742	-0.742	0.000	0.000	0.000	0.000
10	D	21	GLN	0	-0.011	-0.016	3.658	-1.171	1.583	-0.011	-1.454	-1.289	-0.005
13	D	25	ASN	0	-0.055	-0.036	3.856	-0.343	1.783	-0.023	-0.948	-1.155	0.005
14	D	26	ASN	0	-0.025	-0.010	3.177	-1.616	-1.357	1.696	-0.533	-1.423	0.000
15	D	27	GLU	-1	-0.846	-0.908	3.483	1.604	1.375	2.179	0.059	-2.009	-0.011
16	D	29	ALA	0	0.046	0.025	2.039	-13.121	-13.450	4.010	-1.403	-2.278	0.030
17	D	30	CYS	0	-0.072	-0.038	3.408	-0.798	0.027	0.133	-0.296	-0.662	-0.001
18	D	31	THR	0	0.030	0.019	4.995	0.108	0.148	-0.002	-0.004	-0.034	0.000
19	D	32	ALA	0	0.022	0.015	5.754	0.678	0.727	-0.002	0.001	-0.047	0.000
20	D	33	ILE	0	-0.034	-0.007	8.288	0.126	0.126	0.000	0.000	0.000	0.000
21	D	34	ARG	1	0.817	0.881	9.643	0.240	0.240	0.000	0.000	0.000	0.000
22	D	35	CYS	0	-0.021	-0.024	11.215	0.154	0.154	0.000	0.000	0.000	0.000
23	D	36	MET	0	0.002	0.004	16.041	0.090	0.090	0.000	0.000	0.000	0.000
24	D	37	ILE	0	-0.020	-0.017	18.050	0.029	0.029	0.000	0.000	0.000	0.000
25	D	38	PHE	0	0.029	0.007	20.206	0.014	0.014	0.000	0.000	0.000	0.000
26	D	39	CYS	0	0.034	0.039	16.094	-0.010	-0.010	0.000	0.000	0.000	0.000
27	D	40	PRO	0	-0.012	-0.010	21.810	0.029	0.029	0.000	0.000	0.000	0.000
28	D	41	ASN	0	-0.045	-0.016	22.481	0.036	0.036	0.000	0.000	0.000	0.000
29	D	42	GLY	0	0.070	0.048	19.537	0.031	0.031	0.000	0.000	0.000	0.000
30	D	43	PHE	0	-0.022	-0.019	14.485	-0.058	-0.058	0.000	0.000	0.000	0.000
31	D	44	LYS	1	0.827	0.912	14.889	0.408	0.408	0.000	0.000	0.000	0.000
32	D	45	VAL	0	0.035	0.029	13.487	-0.084	-0.084	0.000	0.000	0.000	0.000
33	D	46	ASP	-1	-0.768	-0.867	8.930	0.264	0.264	0.000	0.000	0.000	0.000
34	D	47	GLU	-1	-0.933	-0.976	11.972	0.501	0.501	0.000	0.000	0.000	0.000
35	D	48	ASN	0	-0.055	-0.020	9.316	0.446	0.446	0.000	0.000	0.000	0.000
36	D	49	GLY	0	0.019	0.017	11.233	0.287	0.287	0.000	0.000	0.000	0.000
37	D	51	GLU	-1	-0.794	-0.894	10.063	-0.231	-0.231	0.000	0.000	0.000	0.000
38	D	52	TYR	0	0.035	-0.008	9.799	-0.291	-0.291	0.000	0.000	0.000	0.000
39	D	53	PRO	0	-0.005	0.010	8.728	0.205	0.205	0.000	0.000	0.000	0.000
40	D	55	THR	0	0.015	0.009	14.224	0.080	0.080	0.000	0.000	0.000	0.000
41	D	57	ALA	0	0.005	0.014	18.866	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:12:CYS)