FMO DATABASE

FMODB ID: R85Q8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-293441.819355
FMO2-HF: Nuclear repulsion	269775.47047
FMO2-HF: Total energy	-23666.348885
FMO2-MP2: Total energy	-23730.589463

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.
-5.559	-0.76299999999999	-0.071	-2.748	-1.978	0.002

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 : -0.917 / q_NPA : -0.955

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	0.073	0.032	3.818	-4.650	0.146	-0.071	-2.748	-1.978	0.002
4	I	4	GLY	0	0.024	0.023	7.488	0.836	0.836	0.000	0.000	0.000	0.000
5	I	5	ARG	1	0.884	0.939	10.205	-17.350	-17.350	0.000	0.000	0.000	0.000
6	I	6	GLU	-1	-0.880	-0.936	13.849	15.626	15.626	0.000	0.000	0.000	0.000
7	I	7	ALA	0	-0.025	-0.004	16.797	-0.409	-0.409	0.000	0.000	0.000	0.000
8	I	8	LYS	1	0.912	0.935	19.893	-13.222	-13.222	0.000	0.000	0.000	0.000
9	I	9	CYS	0	-0.067	-0.032	22.556	-0.167	-0.167	0.000	0.000	0.000	0.000
10	I	10	TYR	0	-0.011	-0.006	26.811	0.136	0.136	0.000	0.000	0.000	0.000
11	I	11	ASN	0	0.033	0.003	30.053	0.218	0.218	0.000	0.000	0.000	0.000
12	I	12	GLU	-1	-0.909	-0.943	31.543	8.409	8.409	0.000	0.000	0.000	0.000
13	I	13	LEU	0	-0.065	-0.029	33.190	-0.295	-0.295	0.000	0.000	0.000	0.000
14	I	14	ASN	0	-0.015	-0.014	33.133	0.434	0.434	0.000	0.000	0.000	0.000
15	I	15	GLY	0	0.070	0.034	33.762	-0.090	-0.090	0.000	0.000	0.000	0.000
16	I	16	CYS	0	-0.022	0.018	23.053	0.418	0.418	0.000	0.000	0.000	0.000
17	I	17	THR	0	-0.012	-0.017	30.178	-0.262	-0.262	0.000	0.000	0.000	0.000
18	I	18	TYR	0	0.025	-0.012	31.089	0.178	0.178	0.000	0.000	0.000	0.000
19	I	19	GLU	-1	-0.858	-0.879	28.198	10.277	10.277	0.000	0.000	0.000	0.000
20	I	20	TYR	0	0.032	0.017	26.704	0.251	0.251	0.000	0.000	0.000	0.000
21	I	21	ARG	1	0.833	0.888	24.390	-10.792	-10.792	0.000	0.000	0.000	0.000
22	I	22	PRO	0	0.057	0.027	22.409	0.353	0.353	0.000	0.000	0.000	0.000
23	I	23	VAL	0	-0.045	-0.018	18.467	0.363	0.363	0.000	0.000	0.000	0.000
24	I	56	CYS	0	-0.022	0.038	15.506	-0.040	-0.040	0.000	0.000	0.000	0.000
25	I	25	GLY	0	0.113	0.047	15.226	0.885	0.885	0.000	0.000	0.000	0.000
26	I	26	THR	0	-0.035	-0.030	10.709	0.141	0.141	0.000	0.000	0.000	0.000
27	I	27	ASP	-1	-0.790	-0.887	12.950	16.980	16.980	0.000	0.000	0.000	0.000
28	I	28	GLY	0	-0.019	0.007	15.666	-0.139	-0.139	0.000	0.000	0.000	0.000
29	I	29	ASP	-1	-0.902	-0.929	16.397	12.996	12.996	0.000	0.000	0.000	0.000
30	I	30	THR	0	-0.023	-0.031	18.696	0.595	0.595	0.000	0.000	0.000	0.000
31	I	31	TYR	0	-0.036	-0.031	19.291	-0.978	-0.978	0.000	0.000	0.000	0.000
32	I	32	PRO	0	0.016	-0.007	23.022	0.157	0.157	0.000	0.000	0.000	0.000
33	I	33	ASN	0	0.001	0.001	24.421	-0.014	-0.014	0.000	0.000	0.000	0.000
34	I	34	GLU	-1	-0.757	-0.871	20.709	14.128	14.128	0.000	0.000	0.000	0.000
35	I	36	VAL	0	-0.024	-0.022	25.441	-0.065	-0.065	0.000	0.000	0.000	0.000
36	I	37	LEU	0	0.037	0.035	17.825	-0.161	-0.161	0.000	0.000	0.000	0.000
37	I	39	PHE	0	0.047	-0.014	23.729	-0.153	-0.153	0.000	0.000	0.000	0.000
38	I	40	GLU	-1	-0.841	-0.906	23.978	10.487	10.487	0.000	0.000	0.000	0.000
39	I	41	ASN	0	0.014	0.015	18.988	-0.012	-0.012	0.000	0.000	0.000	0.000
40	I	42	ARG	1	0.909	0.973	23.271	-10.709	-10.709	0.000	0.000	0.000	0.000
41	I	43	LYS	1	0.803	0.886	26.432	-10.315	-10.315	0.000	0.000	0.000	0.000
42	I	44	ARG	1	0.839	0.929	20.951	-13.310	-13.310	0.000	0.000	0.000	0.000
43	I	45	GLN	0	-0.034	-0.007	24.926	0.096	0.096	0.000	0.000	0.000	0.000
44	I	46	THR	0	-0.050	-0.045	20.228	0.131	0.131	0.000	0.000	0.000	0.000
45	I	47	SER	0	-0.014	-0.028	17.012	-0.459	-0.459	0.000	0.000	0.000	0.000
46	I	48	ILE	0	-0.054	0.000	15.807	1.021	1.021	0.000	0.000	0.000	0.000
47	I	49	LEU	0	0.020	0.010	11.458	-0.568	-0.568	0.000	0.000	0.000	0.000
48	I	50	ILE	0	-0.077	-0.044	14.268	-0.634	-0.634	0.000	0.000	0.000	0.000
49	I	51	GLN	0	0.021	0.012	10.242	0.865	0.865	0.000	0.000	0.000	0.000
50	I	52	LYS	1	0.853	0.917	11.393	-16.583	-16.583	0.000	0.000	0.000	0.000
51	I	53	SER	0	0.030	0.006	13.891	-1.010	-1.010	0.000	0.000	0.000	0.000
52	I	54	GLY	0	-0.025	0.001	17.516	0.357	0.357	0.000	0.000	0.000	0.000
53	I	55	PRO	0	0.035	0.000	18.789	0.490	0.490	0.000	0.000	0.000	0.000

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