FMO DATABASE

FMODB ID: 7G7KK

Calculation Name: 2P63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P63

Chain ID: A

ChEMBL ID:

UniProt ID: P07834

Base Structure: X-ray

Registration Date: 2023-06-20

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	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-226219.706441
FMO2-HF: Nuclear repulsion	205520.187666
FMO2-HF: Total energy	-20699.518775
FMO2-MP2: Total energy	-20760.412852

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:221:GLY)

Summations of interaction energy for fragment #1(A:221:GLY)

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.
-1.01	0.522	-0.017	-0.859	-0.657	0.003

Interaction energy analysis for fragmet #1(A:221:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.030

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	A	223	PRO	0	-0.020	0.001	3.864	-0.161	1.371	-0.017	-0.859	-0.657	0.003
4	A	224	GLU	-1	-0.884	-0.936	6.646	-0.997	-0.997	0.000	0.000	0.000	0.000
5	A	225	TYR	0	-0.074	-0.057	8.895	0.275	0.275	0.000	0.000	0.000	0.000
6	A	226	LEU	0	-0.026	-0.005	11.804	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	227	SER	0	0.019	0.011	14.576	0.067	0.067	0.000	0.000	0.000	0.000
8	A	228	ASP	-1	-0.834	-0.919	17.000	-0.318	-0.318	0.000	0.000	0.000	0.000
9	A	229	GLU	-1	-0.936	-0.961	20.593	-0.289	-0.289	0.000	0.000	0.000	0.000
10	A	230	ILE	0	0.026	0.008	16.510	0.012	0.012	0.000	0.000	0.000	0.000
11	A	231	PHE	0	0.006	0.012	18.985	0.009	0.009	0.000	0.000	0.000	0.000
12	A	232	SER	0	-0.002	-0.009	20.313	0.029	0.029	0.000	0.000	0.000	0.000
13	A	233	ALA	0	-0.023	-0.010	22.327	0.021	0.021	0.000	0.000	0.000	0.000
14	A	234	ILE	0	0.004	-0.002	17.817	0.013	0.013	0.000	0.000	0.000	0.000
15	A	235	ASN	0	-0.036	-0.034	22.270	0.013	0.013	0.000	0.000	0.000	0.000
16	A	236	ASN	0	-0.043	-0.023	24.681	0.027	0.027	0.000	0.000	0.000	0.000
17	A	237	ASN	0	-0.042	-0.011	24.818	0.024	0.024	0.000	0.000	0.000	0.000
18	A	238	LEU	0	0.010	0.016	22.226	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	239	PRO	0	0.011	0.015	26.668	0.019	0.019	0.000	0.000	0.000	0.000
20	A	240	HIS	0	0.127	0.039	29.397	0.002	0.002	0.000	0.000	0.000	0.000
21	A	241	ALA	0	0.000	-0.007	30.998	0.003	0.003	0.000	0.000	0.000	0.000
22	A	242	TYR	0	0.033	0.017	21.183	0.014	0.014	0.000	0.000	0.000	0.000
23	A	243	PHE	0	0.029	0.019	24.210	0.007	0.007	0.000	0.000	0.000	0.000
24	A	244	LYS	1	0.871	0.950	27.872	0.151	0.151	0.000	0.000	0.000	0.000
25	A	245	ASN	0	-0.026	-0.012	28.502	0.011	0.011	0.000	0.000	0.000	0.000
26	A	246	LEU	0	0.023	0.021	21.698	0.008	0.008	0.000	0.000	0.000	0.000
27	A	247	LEU	0	0.051	0.018	25.647	0.005	0.005	0.000	0.000	0.000	0.000
28	A	248	PHE	0	-0.018	-0.001	27.453	0.009	0.009	0.000	0.000	0.000	0.000
29	A	249	ARG	1	0.910	0.937	26.382	0.153	0.153	0.000	0.000	0.000	0.000
30	A	250	LEU	0	0.017	0.024	21.319	0.004	0.004	0.000	0.000	0.000	0.000
31	A	251	VAL	0	0.042	0.005	25.333	0.011	0.011	0.000	0.000	0.000	0.000
32	A	252	ALA	0	-0.072	-0.033	28.466	0.010	0.010	0.000	0.000	0.000	0.000
33	A	253	ASN	0	-0.101	-0.066	24.883	0.011	0.011	0.000	0.000	0.000	0.000
34	A	254	MET	0	-0.043	0.018	23.705	0.005	0.005	0.000	0.000	0.000	0.000
35	A	255	ASP	-1	-0.756	-0.867	26.570	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	256	ARG	1	0.910	0.942	28.575	0.014	0.014	0.000	0.000	0.000	0.000
37	A	257	SER	0	-0.041	-0.033	27.083	0.001	0.001	0.000	0.000	0.000	0.000
38	A	258	GLU	-1	-0.795	-0.902	23.064	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	259	LEU	0	-0.023	-0.014	26.576	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	260	SER	0	-0.029	-0.004	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	261	ASP	-1	-0.905	-0.940	25.476	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	262	LEU	0	-0.012	-0.008	26.107	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	263	GLY	0	0.026	0.005	27.903	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	264	THR	0	-0.058	-0.051	30.012	0.004	0.004	0.000	0.000	0.000	0.000
45	A	265	LEU	0	0.010	0.011	24.812	0.001	0.001	0.000	0.000	0.000	0.000
46	A	266	ILE	0	-0.031	-0.014	28.927	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	267	LYS	1	0.917	0.964	31.488	0.040	0.040	0.000	0.000	0.000	0.000
48	A	268	ASP	-1	-0.803	-0.886	30.821	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	269	ASN	0	0.023	-0.005	27.945	0.001	0.001	0.000	0.000	0.000	0.000
50	A	270	LEU	0	-0.031	-0.016	32.110	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	271	LYS	1	0.819	0.926	34.604	0.051	0.051	0.000	0.000	0.000	0.000
52	A	272	ARG	1	0.809	0.909	27.215	0.089	0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:221:GLY)