FMO DATABASE

FMODB ID: ZVN7N

Calculation Name: 2CRO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CRO

Chain ID: A

ChEMBL ID:

UniProt ID: P03036

Base Structure: X-ray

Registration Date: 2023-09-22

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-400088.707691
FMO2-HF: Nuclear repulsion	373633.661305
FMO2-HF: Total energy	-26455.046386
FMO2-MP2: Total energy	-26530.777763

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:-1:MET)

Summations of interaction energy for fragment #1(A:-1:MET)

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.
-11.891	-5.454	13.422	-8.142	-11.714	-0.037

Interaction energy analysis for fragmet #1(A:-1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.035

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	A	1	THR	0	-0.032	0.002	3.281	-0.822	1.770	-0.008	-1.182	-1.402	0.000
4	A	2	LEU	0	0.052	0.014	4.134	-0.971	-0.818	0.001	-0.042	-0.111	0.000
5	A	3	SER	0	-0.003	0.009	6.591	0.151	0.151	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.860	-0.932	1.958	-10.405	-10.930	10.502	-5.515	-4.462	-0.042
7	A	5	ARG	1	0.835	0.940	2.319	1.643	4.334	1.875	-1.436	-3.130	0.003
8	A	6	LEU	0	0.015	0.002	3.196	1.916	1.717	0.021	0.560	-0.382	0.000
9	A	7	LYS	1	0.968	0.994	6.476	0.782	0.782	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.960	0.975	2.244	-0.831	0.037	0.941	-0.354	-1.455	0.001
11	A	9	ARG	1	0.885	0.945	4.790	-1.019	-0.903	-0.001	-0.011	-0.104	0.000
12	A	10	ARG	1	0.792	0.844	6.967	-0.340	-0.340	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.037	-0.029	8.192	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.019	0.007	7.719	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.045	-0.028	9.660	-0.121	-0.121	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.881	0.958	12.376	-0.652	-0.652	0.000	0.000	0.000	0.000
17	A	15	MET	0	0.032	0.043	13.206	-0.091	-0.091	0.000	0.000	0.000	0.000
18	A	16	THR	0	0.041	0.023	13.664	0.002	0.002	0.000	0.000	0.000	0.000
19	A	17	GLN	0	-0.014	-0.052	13.322	0.034	0.034	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.053	0.029	15.886	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.855	-0.917	17.808	0.168	0.168	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.013	-0.009	12.219	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	21	ALA	0	-0.034	-0.018	16.526	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	22	THR	0	0.009	0.004	18.952	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.943	0.965	18.309	-0.203	-0.203	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.024	0.002	17.213	0.001	0.001	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.026	0.036	19.347	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.048	-0.026	17.942	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.999	0.993	21.261	0.124	0.124	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.077	0.014	18.812	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	29	GLN	0	0.044	0.024	18.552	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	30	SER	0	-0.068	-0.055	18.025	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.035	0.026	13.137	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.010	0.022	13.455	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	33	LEU	0	0.044	0.028	13.950	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.014	0.012	10.460	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	35	GLU	-1	-0.758	-0.867	9.435	-0.239	-0.239	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.068	-0.029	9.683	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.002	-0.007	10.656	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.001	0.018	11.312	0.003	0.003	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.090	-0.056	14.406	0.043	0.043	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.942	0.964	11.066	0.842	0.842	0.000	0.000	0.000	0.000
43	A	41	ARG	1	1.001	1.006	13.196	0.303	0.303	0.000	0.000	0.000	0.000
44	A	42	PRO	0	0.013	0.001	12.793	0.062	0.062	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.972	0.993	16.077	0.155	0.155	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.028	0.009	18.432	0.002	0.002	0.000	0.000	0.000	0.000
47	A	45	LEU	0	-0.004	-0.001	11.241	0.028	0.028	0.000	0.000	0.000	0.000
48	A	46	PHE	0	0.059	0.033	14.347	0.025	0.025	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.799	-0.911	16.344	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.066	-0.037	12.211	0.037	0.037	0.000	0.000	0.000	0.000
51	A	49	ALA	0	-0.009	-0.016	12.218	0.067	0.067	0.000	0.000	0.000	0.000
52	A	50	MET	0	-0.009	0.000	13.166	0.084	0.084	0.000	0.000	0.000	0.000
53	A	51	ALA	0	0.020	0.021	15.888	0.047	0.047	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.063	-0.029	9.457	0.061	0.061	0.000	0.000	0.000	0.000
55	A	53	ASN	0	0.030	0.025	11.900	0.125	0.125	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.043	-0.022	9.164	0.122	0.122	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.775	-0.878	10.311	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	56	PRO	0	0.058	0.006	10.011	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.037	0.026	10.864	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	58	TRP	0	-0.011	-0.007	3.170	-0.574	0.152	0.092	-0.154	-0.663	0.001
61	A	59	LEU	0	-0.030	-0.007	6.270	-0.408	-0.408	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.013	-0.015	7.176	-0.339	-0.339	0.000	0.000	0.000	0.000
63	A	61	TYR	0	-0.026	-0.033	8.797	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	62	GLY	0	-0.028	-0.005	4.781	-0.237	-0.222	-0.001	-0.008	-0.005	0.000
65	A	63	THR	0	-0.010	-0.003	5.532	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:MET)