FMO DATABASE

FMODB ID: R8YQ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-400211.897109
FMO2-HF: Nuclear repulsion	373756.207758
FMO2-HF: Total energy	-26455.68935
FMO2-MP2: Total energy	-26531.374313

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.
-15.243	-12.855	21.325	-10.599	-13.113	-0.068

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 : -0.062 / q_NPA : -0.049

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	-0.017	0.006	3.210	-0.245	2.248	-0.005	-1.164	-1.324	0.000
4	A	2	LEU	0	0.056	0.027	4.118	-0.917	-0.761	0.001	-0.044	-0.112	0.000
5	A	3	SER	0	-0.011	0.001	6.594	0.187	0.187	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.846	-0.937	1.903	-13.174	-18.215	18.856	-7.939	-5.876	-0.066
7	A	5	ARG	1	0.810	0.924	2.375	1.556	4.566	1.391	-1.503	-2.899	-0.003
8	A	6	LEU	0	0.005	0.001	3.223	2.107	1.890	0.027	0.610	-0.419	0.000
9	A	7	LYS	1	0.908	0.956	6.162	0.902	0.902	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.967	0.986	2.403	-1.663	-0.483	0.969	-0.407	-1.742	0.001
11	A	9	ARG	1	0.891	0.958	4.710	-1.117	-0.982	-0.001	-0.015	-0.119	0.000
12	A	10	ARG	1	0.809	0.855	6.878	-0.625	-0.625	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.034	-0.023	8.130	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.003	0.014	7.516	-0.162	-0.162	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.057	-0.037	9.606	-0.194	-0.194	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.869	0.950	12.410	-0.863	-0.863	0.000	0.000	0.000	0.000
17	A	15	MET	0	0.041	0.064	13.146	-0.124	-0.124	0.000	0.000	0.000	0.000
18	A	16	THR	0	0.035	0.003	13.545	0.016	0.016	0.000	0.000	0.000	0.000
19	A	17	GLN	0	-0.008	-0.050	13.219	0.022	0.022	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.049	0.015	15.619	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.740	-0.827	17.546	0.259	0.259	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.020	-0.012	12.116	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	21	ALA	0	-0.028	-0.019	16.265	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	22	THR	0	-0.006	-0.014	18.815	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.859	0.906	17.769	-0.279	-0.279	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.017	0.011	17.237	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.023	0.034	19.375	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.054	-0.025	17.843	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	27	LYS	1	1.005	0.994	21.307	0.107	0.107	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.076	0.020	18.846	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	29	GLN	0	0.031	0.015	18.351	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	30	SER	0	-0.047	-0.047	18.278	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.037	0.024	13.075	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.003	0.028	13.452	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	33	LEU	0	0.063	0.030	13.933	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.021	0.007	10.454	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	35	GLU	-1	-0.767	-0.867	9.415	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.067	-0.035	9.657	-0.164	-0.164	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.007	-0.011	10.624	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.004	0.013	11.274	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.067	-0.038	14.553	0.016	0.016	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.948	0.972	10.683	0.915	0.915	0.000	0.000	0.000	0.000
43	A	41	ARG	1	1.008	1.000	13.179	0.304	0.304	0.000	0.000	0.000	0.000
44	A	42	PRO	0	0.013	0.000	12.779	0.066	0.066	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.972	0.989	16.025	0.145	0.145	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.021	0.012	18.399	0.001	0.001	0.000	0.000	0.000	0.000
47	A	45	LEU	0	-0.003	0.003	11.476	0.034	0.034	0.000	0.000	0.000	0.000
48	A	46	PHE	0	0.046	0.024	14.448	0.028	0.028	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.783	-0.905	16.345	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.054	-0.031	12.223	0.043	0.043	0.000	0.000	0.000	0.000
51	A	49	ALA	0	-0.015	-0.022	12.184	0.083	0.083	0.000	0.000	0.000	0.000
52	A	50	MET	0	0.006	0.012	13.123	0.082	0.082	0.000	0.000	0.000	0.000
53	A	51	ALA	0	0.013	0.014	15.801	0.049	0.049	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.072	-0.034	9.690	0.077	0.077	0.000	0.000	0.000	0.000
55	A	53	ASN	0	-0.009	-0.005	11.665	0.135	0.135	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.038	-0.010	9.020	0.107	0.107	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.763	-0.875	10.287	-0.288	-0.288	0.000	0.000	0.000	0.000
58	A	56	PRO	0	0.057	0.009	9.955	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.039	0.029	10.997	-0.121	-0.121	0.000	0.000	0.000	0.000
60	A	58	TRP	0	-0.007	-0.012	3.155	-0.521	0.151	0.087	-0.137	-0.622	0.000
61	A	59	LEU	0	-0.021	-0.002	6.413	-0.424	-0.424	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.023	-0.013	7.486	-0.308	-0.308	0.000	0.000	0.000	0.000
63	A	61	TYR	0	-0.030	-0.041	9.149	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	62	GLY	0	-0.019	0.006	4.991	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.004	0.001	5.780	-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)