FMO DATABASE

FMODB ID: 9G9R2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-227172.766637
FMO2-HF: Nuclear repulsion	206474.293592
FMO2-HF: Total energy	-20698.473045
FMO2-MP2: Total energy	-20759.521811

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.
1.542	2.725	-0.022	-0.503	-0.657	-0.001

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 : -0.005 / q_NPA : -0.011

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	223	PRO	0	-0.002	-0.006	3.785	0.567	1.750	-0.022	-0.503	-0.657	-0.001
4	A	224	GLU	-1	-0.876	-0.932	6.545	1.016	1.016	0.000	0.000	0.000	0.000
5	A	225	TYR	0	-0.052	-0.014	8.868	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	226	LEU	0	-0.019	-0.001	11.898	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	227	SER	0	-0.008	-0.003	14.609	0.009	0.009	0.000	0.000	0.000	0.000
8	A	228	ASP	-1	-0.782	-0.909	16.984	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	229	GLU	-1	-0.956	-0.977	20.587	-0.082	-0.082	0.000	0.000	0.000	0.000
10	A	230	ILE	0	-0.035	-0.014	15.694	0.000	0.000	0.000	0.000	0.000	0.000
11	A	231	PHE	0	0.026	0.005	19.429	0.012	0.012	0.000	0.000	0.000	0.000
12	A	232	SER	0	-0.036	-0.045	20.428	0.011	0.011	0.000	0.000	0.000	0.000
13	A	233	ALA	0	-0.002	0.015	22.348	0.003	0.003	0.000	0.000	0.000	0.000
14	A	234	ILE	0	-0.024	-0.003	17.815	0.000	0.000	0.000	0.000	0.000	0.000
15	A	235	ASN	0	-0.018	-0.029	22.492	0.013	0.013	0.000	0.000	0.000	0.000
16	A	236	ASN	0	-0.046	-0.013	25.005	0.010	0.010	0.000	0.000	0.000	0.000
17	A	237	ASN	0	-0.022	-0.015	24.434	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	238	LEU	0	0.024	0.030	22.989	0.003	0.003	0.000	0.000	0.000	0.000
19	A	239	PRO	0	-0.013	0.001	26.766	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	240	HIS	0	0.105	0.051	29.507	0.009	0.009	0.000	0.000	0.000	0.000
21	A	241	ALA	0	0.016	-0.011	31.041	0.004	0.004	0.000	0.000	0.000	0.000
22	A	242	TYR	0	0.033	0.012	21.966	0.007	0.007	0.000	0.000	0.000	0.000
23	A	243	PHE	0	0.014	0.017	24.848	0.010	0.010	0.000	0.000	0.000	0.000
24	A	244	LYS	1	0.918	0.959	28.730	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	245	ASN	0	-0.088	-0.044	29.640	0.005	0.005	0.000	0.000	0.000	0.000
26	A	246	LEU	0	0.077	0.068	23.086	0.004	0.004	0.000	0.000	0.000	0.000
27	A	247	LEU	0	0.097	0.034	26.931	0.007	0.007	0.000	0.000	0.000	0.000
28	A	248	PHE	0	-0.023	0.004	28.567	0.004	0.004	0.000	0.000	0.000	0.000
29	A	249	ARG	1	0.926	0.930	27.085	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	250	LEU	0	-0.037	-0.009	22.876	0.008	0.008	0.000	0.000	0.000	0.000
31	A	251	VAL	0	0.023	-0.017	26.628	0.004	0.004	0.000	0.000	0.000	0.000
32	A	252	ALA	0	-0.067	-0.024	29.645	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	253	ASN	0	-0.096	-0.053	25.820	0.000	0.000	0.000	0.000	0.000	0.000
34	A	254	MET	0	-0.024	0.020	24.884	0.003	0.003	0.000	0.000	0.000	0.000
35	A	255	ASP	-1	-0.838	-0.920	28.155	0.122	0.122	0.000	0.000	0.000	0.000
36	A	256	ARG	1	0.936	0.952	30.217	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	257	SER	0	0.006	-0.015	28.268	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	258	GLU	-1	-0.804	-0.882	24.524	0.169	0.169	0.000	0.000	0.000	0.000
39	A	259	LEU	0	-0.016	0.004	27.728	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	260	SER	0	-0.003	0.002	31.000	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	261	ASP	-1	-0.902	-0.883	26.231	0.127	0.127	0.000	0.000	0.000	0.000
42	A	262	LEU	0	-0.019	-0.007	27.654	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	263	GLY	0	-0.004	-0.016	28.976	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	264	THR	0	-0.075	-0.109	30.279	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	265	LEU	0	0.012	0.028	25.278	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	266	ILE	0	-0.009	-0.004	29.195	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	267	LYS	1	0.932	0.959	31.883	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	268	ASP	-1	-0.920	-0.969	30.167	0.061	0.061	0.000	0.000	0.000	0.000
49	A	269	ASN	0	-0.032	-0.042	28.261	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	270	LEU	0	0.023	0.012	31.997	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	271	LYS	1	0.823	0.927	35.212	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	272	ARG	1	0.909	0.985	27.150	-0.064	-0.064	0.000	0.000	0.000	0.000

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