FMO DATABASE

FMODB ID: ZVY7N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-293096.685822
FMO2-HF: Nuclear repulsion	269431.546992
FMO2-HF: Total energy	-23665.13883
FMO2-MP2: Total energy	-23729.495301

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.
-5.865	-1.104	-0.071	-2.742	-1.948	0.003

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 : -0.899 / q_NPA : -0.951

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	0.069	0.029	3.818	-4.322	0.439	-0.071	-2.742	-1.948	0.003
4	I	4	GLY	0	0.001	0.004	7.558	1.028	1.028	0.000	0.000	0.000	0.000
5	I	5	ARG	1	0.957	0.982	10.338	-18.439	-18.439	0.000	0.000	0.000	0.000
6	I	6	GLU	-1	-0.876	-0.929	14.015	15.757	15.757	0.000	0.000	0.000	0.000
7	I	7	ALA	0	-0.032	-0.014	16.886	-0.392	-0.392	0.000	0.000	0.000	0.000
8	I	8	LYS	1	0.967	0.985	20.088	-13.076	-13.076	0.000	0.000	0.000	0.000
9	I	9	CYS	0	-0.095	-0.035	22.867	-0.184	-0.184	0.000	0.000	0.000	0.000
10	I	10	TYR	0	-0.167	-0.158	26.955	0.105	0.105	0.000	0.000	0.000	0.000
11	I	11	ASN	0	-0.012	-0.040	30.081	0.173	0.173	0.000	0.000	0.000	0.000
12	I	12	GLU	-1	-0.936	-0.943	31.569	8.290	8.290	0.000	0.000	0.000	0.000
13	I	13	LEU	0	-0.032	-0.011	33.416	-0.293	-0.293	0.000	0.000	0.000	0.000
14	I	14	ASN	0	-0.032	-0.029	33.246	0.444	0.444	0.000	0.000	0.000	0.000
15	I	15	GLY	0	0.071	0.039	34.007	-0.092	-0.092	0.000	0.000	0.000	0.000
16	I	16	CYS	0	0.002	0.011	23.372	0.413	0.413	0.000	0.000	0.000	0.000
17	I	17	THR	0	-0.028	-0.015	30.681	-0.244	-0.244	0.000	0.000	0.000	0.000
18	I	18	TYR	0	0.048	0.002	31.404	0.145	0.145	0.000	0.000	0.000	0.000
19	I	19	GLU	-1	-0.772	-0.775	28.247	10.412	10.412	0.000	0.000	0.000	0.000
20	I	20	TYR	0	0.063	0.027	26.843	0.246	0.246	0.000	0.000	0.000	0.000
21	I	21	ARG	1	0.876	0.913	24.619	-11.147	-11.147	0.000	0.000	0.000	0.000
22	I	22	PRO	0	0.056	0.028	22.850	0.369	0.369	0.000	0.000	0.000	0.000
23	I	23	VAL	0	-0.034	-0.014	18.651	0.370	0.370	0.000	0.000	0.000	0.000
24	I	56	CYS	0	-0.021	0.050	15.486	-0.032	-0.032	0.000	0.000	0.000	0.000
25	I	25	GLY	0	0.104	0.038	15.513	0.911	0.911	0.000	0.000	0.000	0.000
26	I	26	THR	0	-0.048	-0.041	10.699	-0.223	-0.223	0.000	0.000	0.000	0.000
27	I	27	ASP	-1	-0.791	-0.887	13.186	17.655	17.655	0.000	0.000	0.000	0.000
28	I	28	GLY	0	-0.030	0.008	15.937	-0.116	-0.116	0.000	0.000	0.000	0.000
29	I	29	ASP	-1	-0.918	-0.935	16.612	13.444	13.444	0.000	0.000	0.000	0.000
30	I	30	THR	0	-0.004	-0.019	18.958	0.674	0.674	0.000	0.000	0.000	0.000
31	I	31	TYR	0	-0.044	-0.044	19.751	-1.016	-1.016	0.000	0.000	0.000	0.000
32	I	32	PRO	0	0.011	-0.009	23.309	0.172	0.172	0.000	0.000	0.000	0.000
33	I	33	ASN	0	-0.027	-0.026	24.761	-0.107	-0.107	0.000	0.000	0.000	0.000
34	I	34	GLU	-1	-0.818	-0.916	21.326	14.071	14.071	0.000	0.000	0.000	0.000
35	I	36	VAL	0	-0.023	-0.012	25.770	-0.054	-0.054	0.000	0.000	0.000	0.000
36	I	37	LEU	0	0.027	0.029	18.262	-0.151	-0.151	0.000	0.000	0.000	0.000
37	I	39	PHE	0	0.005	-0.022	23.902	-0.181	-0.181	0.000	0.000	0.000	0.000
38	I	40	GLU	-1	-0.934	-0.975	24.400	10.739	10.739	0.000	0.000	0.000	0.000
39	I	41	ASN	0	0.024	0.021	19.274	-0.055	-0.055	0.000	0.000	0.000	0.000
40	I	42	ARG	1	0.960	0.997	23.352	-10.951	-10.951	0.000	0.000	0.000	0.000
41	I	43	LYS	1	0.901	0.947	26.440	-10.219	-10.219	0.000	0.000	0.000	0.000
42	I	44	ARG	1	0.856	0.935	21.421	-13.631	-13.631	0.000	0.000	0.000	0.000
43	I	45	GLN	0	-0.028	0.000	24.985	0.130	0.130	0.000	0.000	0.000	0.000
44	I	46	THR	0	-0.041	-0.032	20.424	0.120	0.120	0.000	0.000	0.000	0.000
45	I	47	SER	0	0.002	-0.018	17.045	-0.607	-0.607	0.000	0.000	0.000	0.000
46	I	48	ILE	0	-0.038	0.009	15.952	0.963	0.963	0.000	0.000	0.000	0.000
47	I	49	LEU	0	-0.002	-0.021	11.326	-0.353	-0.353	0.000	0.000	0.000	0.000
48	I	50	ILE	0	-0.090	-0.037	14.526	-0.623	-0.623	0.000	0.000	0.000	0.000
49	I	51	GLN	0	0.053	0.020	10.793	1.039	1.039	0.000	0.000	0.000	0.000
50	I	52	LYS	1	0.823	0.922	11.682	-16.886	-16.886	0.000	0.000	0.000	0.000
51	I	53	SER	0	-0.020	-0.020	14.162	-1.036	-1.036	0.000	0.000	0.000	0.000
52	I	54	GLY	0	0.020	0.016	17.792	0.362	0.362	0.000	0.000	0.000	0.000
53	I	55	PRO	0	0.046	0.005	19.045	0.533	0.533	0.000	0.000	0.000	0.000

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