FMO DATABASE

FMODB ID: QV1KY

Calculation Name: 1CGI-I-Xray372

Preferred Name: Alpha-chymotrypsin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CGI

Chain ID: I

ChEMBL ID: CHEMBL3314

UniProt ID: P00766

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	53
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-293361.782279
FMO2-HF: Nuclear repulsion	269694.70695
FMO2-HF: Total energy	-23667.075329
FMO2-MP2: Total energy	-23731.199901

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(I:1:ASP)

Summations of interaction energy for fragment #1(I:1:ASP)

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.
-0.92900000000001	2.066	-0.036	-1.683	-1.276	0.004

Interaction energy analysis for fragmet #1(I:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.954

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	I	3	LEU	0	-0.017	-0.019	3.865	-3.301	-0.306	-0.036	-1.683	-1.276	0.004
4	I	4	GLY	0	0.080	0.063	7.398	1.445	1.445	0.000	0.000	0.000	0.000
5	I	5	ARG	1	0.845	0.894	9.848	-17.137	-17.137	0.000	0.000	0.000	0.000
6	I	6	GLU	-1	-0.901	-0.931	13.662	15.327	15.327	0.000	0.000	0.000	0.000
7	I	7	ALA	0	-0.031	-0.015	16.744	-0.258	-0.258	0.000	0.000	0.000	0.000
8	I	8	LYS	1	0.899	0.917	19.712	-13.598	-13.598	0.000	0.000	0.000	0.000
9	I	9	CYS	0	-0.044	-0.004	22.273	-0.084	-0.084	0.000	0.000	0.000	0.000
10	I	10	TYR	0	-0.029	-0.026	26.421	0.044	0.044	0.000	0.000	0.000	0.000
11	I	11	ASN	0	-0.013	-0.010	29.783	0.281	0.281	0.000	0.000	0.000	0.000
12	I	12	GLU	-1	-0.851	-0.933	31.596	8.668	8.668	0.000	0.000	0.000	0.000
13	I	13	LEU	0	-0.033	-0.005	33.379	-0.283	-0.283	0.000	0.000	0.000	0.000
14	I	14	ASN	0	-0.043	-0.032	32.818	0.525	0.525	0.000	0.000	0.000	0.000
15	I	15	GLY	0	0.065	0.029	32.740	-0.172	-0.172	0.000	0.000	0.000	0.000
16	I	16	CYS	0	-0.040	0.007	22.330	0.355	0.355	0.000	0.000	0.000	0.000
17	I	17	THR	0	0.019	-0.006	29.848	-0.241	-0.241	0.000	0.000	0.000	0.000
18	I	18	TYR	0	0.011	-0.004	30.603	0.225	0.225	0.000	0.000	0.000	0.000
19	I	19	GLU	-1	-0.808	-0.845	28.133	10.161	10.161	0.000	0.000	0.000	0.000
20	I	20	TYR	0	0.023	0.008	26.212	0.368	0.368	0.000	0.000	0.000	0.000
21	I	21	ARG	1	0.838	0.891	24.076	-10.718	-10.718	0.000	0.000	0.000	0.000
22	I	22	PRO	0	0.009	0.016	22.150	0.360	0.360	0.000	0.000	0.000	0.000
23	I	23	VAL	0	-0.031	-0.014	17.843	0.404	0.404	0.000	0.000	0.000	0.000
24	I	56	CYS	0	-0.011	0.058	15.136	0.098	0.098	0.000	0.000	0.000	0.000
25	I	25	GLY	0	0.068	0.026	15.048	0.723	0.723	0.000	0.000	0.000	0.000
26	I	26	THR	0	-0.003	-0.029	10.256	0.433	0.433	0.000	0.000	0.000	0.000
27	I	27	ASP	-1	-0.782	-0.870	12.638	17.016	17.016	0.000	0.000	0.000	0.000
28	I	28	GLY	0	-0.001	0.007	15.235	0.050	0.050	0.000	0.000	0.000	0.000
29	I	29	ASP	-1	-0.890	-0.927	15.954	13.100	13.100	0.000	0.000	0.000	0.000
30	I	30	THR	0	-0.068	-0.058	18.242	0.707	0.707	0.000	0.000	0.000	0.000
31	I	31	TYR	0	-0.008	-0.016	18.982	-1.089	-1.089	0.000	0.000	0.000	0.000
32	I	32	PRO	0	0.019	-0.011	22.542	0.162	0.162	0.000	0.000	0.000	0.000
33	I	33	ASN	0	-0.024	-0.021	23.723	0.049	0.049	0.000	0.000	0.000	0.000
34	I	34	GLU	-1	-0.721	-0.828	20.104	14.274	14.274	0.000	0.000	0.000	0.000
35	I	36	VAL	0	0.004	-0.005	25.317	-0.112	-0.112	0.000	0.000	0.000	0.000
36	I	37	LEU	0	0.019	0.015	17.573	-0.124	-0.124	0.000	0.000	0.000	0.000
37	I	39	PHE	0	0.048	-0.014	23.331	-0.167	-0.167	0.000	0.000	0.000	0.000
38	I	40	GLU	-1	-0.871	-0.910	23.648	10.897	10.897	0.000	0.000	0.000	0.000
39	I	41	ASN	0	0.020	0.015	18.744	-0.037	-0.037	0.000	0.000	0.000	0.000
40	I	42	ARG	1	0.870	0.937	22.931	-10.623	-10.623	0.000	0.000	0.000	0.000
41	I	43	LYS	1	0.824	0.907	26.238	-10.511	-10.511	0.000	0.000	0.000	0.000
42	I	44	ARG	1	0.817	0.897	20.891	-13.335	-13.335	0.000	0.000	0.000	0.000
43	I	45	GLN	0	-0.027	-0.005	24.609	0.055	0.055	0.000	0.000	0.000	0.000
44	I	46	THR	0	-0.016	0.002	19.912	0.210	0.210	0.000	0.000	0.000	0.000
45	I	47	SER	0	0.005	-0.014	16.264	-0.436	-0.436	0.000	0.000	0.000	0.000
46	I	48	ILE	0	-0.080	-0.022	15.619	1.220	1.220	0.000	0.000	0.000	0.000
47	I	49	LEU	0	0.033	0.030	11.038	-0.598	-0.598	0.000	0.000	0.000	0.000
48	I	50	ILE	0	-0.041	-0.040	14.169	-0.153	-0.153	0.000	0.000	0.000	0.000
49	I	51	GLN	0	-0.017	-0.002	9.929	1.290	1.290	0.000	0.000	0.000	0.000
50	I	52	LYS	1	0.855	0.910	11.011	-16.501	-16.501	0.000	0.000	0.000	0.000
51	I	53	SER	0	0.034	0.010	13.750	-0.859	-0.859	0.000	0.000	0.000	0.000
52	I	54	GLY	0	0.001	0.011	17.231	0.369	0.369	0.000	0.000	0.000	0.000
53	I	55	PRO	0	0.022	-0.006	18.231	0.592	0.592	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:1:ASP)