FMO DATABASE

FMODB ID: LL2R9

Calculation Name: 1P65-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P65

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YJI1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-272878.61553
FMO2-HF: Nuclear repulsion	250193.175948
FMO2-HF: Total energy	-22685.439582
FMO2-MP2: Total energy	-22751.256904

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:10:ACE )

Summations of interaction energy for fragment #1(A:10:ACE )

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.
3.715	4.475	-0.005	-0.316	-0.438	0

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.002

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].
3	A	12	VAL	0	0.063	0.030	3.840	1.140	1.900	-0.005	-0.316	-0.438
4	A	13	ARG	1	0.819	0.877	6.504	1.642	1.642	0.000	0.000	0.000
5	A	14	HIS	0	-0.047	-0.025	6.965	0.246	0.246	0.000	0.000	0.000
6	A	15	HIS	0	0.046	0.035	6.700	0.059	0.059	0.000	0.000	0.000
7	A	16	PHE	0	-0.062	-0.026	10.470	0.039	0.039	0.000	0.000	0.000
8	A	17	THR	0	-0.030	0.010	12.763	0.040	0.040	0.000	0.000	0.000
9	A	18	PRO	0	0.043	-0.005	16.430	-0.033	-0.033	0.000	0.000	0.000
10	A	19	SER	0	0.014	-0.005	18.787	-0.017	-0.017	0.000	0.000	0.000
11	A	20	GLU	-1	-0.656	-0.821	14.659	-0.181	-0.181	0.000	0.000	0.000
12	A	21	ARG	1	0.971	1.001	12.905	0.359	0.359	0.000	0.000	0.000
13	A	22	GLN	0	0.006	0.002	16.219	-0.022	-0.022	0.000	0.000	0.000
14	A	23	LEU	0	0.032	0.014	18.333	-0.001	-0.001	0.000	0.000	0.000
15	A	24	CYS	0	-0.005	0.009	14.157	-0.017	-0.017	0.000	0.000	0.000
16	A	25	LEU	0	-0.009	0.014	16.605	0.000	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.031	-0.003	18.559	0.012	0.012	0.000	0.000	0.000
18	A	27	SER	0	-0.023	0.008	17.991	0.025	0.025	0.000	0.000	0.000
19	A	28	ILE	0	-0.002	0.002	14.512	0.004	0.004	0.000	0.000	0.000
20	A	29	GLN	0	-0.016	-0.004	18.918	0.020	0.020	0.000	0.000	0.000
21	A	30	THR	0	-0.036	-0.024	22.368	0.017	0.017	0.000	0.000	0.000
22	A	31	ALA	0	0.005	0.010	20.430	0.014	0.014	0.000	0.000	0.000
23	A	32	PHE	0	-0.015	-0.018	21.585	0.012	0.012	0.000	0.000	0.000
24	A	33	ASN	0	-0.032	-0.034	23.209	0.013	0.013	0.000	0.000	0.000
25	A	34	GLN	0	-0.099	-0.044	24.830	0.002	0.002	0.000	0.000	0.000
26	A	35	GLY	0	0.011	0.016	25.916	0.010	0.010	0.000	0.000	0.000
27	A	36	ALA	0	-0.004	0.015	22.258	0.004	0.004	0.000	0.000	0.000
28	A	37	GLY	0	0.006	-0.002	19.802	-0.015	-0.015	0.000	0.000	0.000
29	A	38	THR	0	-0.007	0.003	19.437	0.020	0.020	0.000	0.000	0.000
30	A	39	CYS	0	-0.038	-0.020	19.969	-0.026	-0.026	0.000	0.000	0.000
31	A	40	THR	0	0.012	0.014	21.177	0.023	0.023	0.000	0.000	0.000
32	A	41	LEU	0	0.007	0.010	22.708	-0.013	-0.013	0.000	0.000	0.000
33	A	42	SER	0	-0.064	-0.044	22.188	0.010	0.010	0.000	0.000	0.000
34	A	43	ASP	-1	-0.861	-0.943	24.324	-0.068	-0.068	0.000	0.000	0.000
35	A	44	SER	0	-0.014	0.000	24.478	0.001	0.001	0.000	0.000	0.000
36	A	45	GLY	0	0.006	0.001	26.619	-0.001	-0.001	0.000	0.000	0.000
37	A	46	ARG	1	0.905	0.958	17.898	0.190	0.190	0.000	0.000	0.000
38	A	47	ILE	0	0.055	0.032	21.692	0.004	0.004	0.000	0.000	0.000
39	A	48	SER	0	-0.055	-0.023	17.247	-0.020	-0.020	0.000	0.000	0.000
40	A	49	TYR	0	0.022	-0.014	17.305	0.013	0.013	0.000	0.000	0.000
41	A	50	THR	0	-0.057	-0.025	14.042	-0.048	-0.048	0.000	0.000	0.000
42	A	51	VAL	0	0.033	0.015	14.913	0.045	0.045	0.000	0.000	0.000
43	A	52	GLU	-1	-0.931	-0.964	13.756	-0.267	-0.267	0.000	0.000	0.000
44	A	53	PHE	0	-0.033	-0.020	14.497	0.034	0.034	0.000	0.000	0.000
45	A	54	SER	0	0.001	0.004	15.220	-0.006	-0.006	0.000	0.000	0.000
46	A	55	LEU	0	0.018	0.013	13.656	0.000	0.000	0.000	0.000	0.000
47	A	56	PRO	0	0.040	0.012	17.336	0.020	0.020	0.000	0.000	0.000
48	A	57	THR	0	0.063	0.016	18.515	-0.010	-0.010	0.000	0.000	0.000
49	A	58	HIS	0	0.022	0.008	18.640	0.007	0.007	0.000	0.000	0.000
50	A	59	HIS	0	-0.033	-0.022	16.472	0.012	0.012	0.000	0.000	0.000
51	A	60	THR	0	0.030	0.014	13.748	-0.014	-0.014	0.000	0.000	0.000
52	A	61	VAL	0	0.028	0.028	13.916	0.018	0.018	0.000	0.000	0.000
53	A	62	ARG	1	0.802	0.886	13.402	0.146	0.146	0.000	0.000	0.000
54	A	63	LEU	0	0.007	-0.005	10.469	0.015	0.015	0.000	0.000	0.000
55	A	64	ILE	0	0.005	-0.015	10.972	0.047	0.047	0.000	0.000	0.000
56	A	65	ARG	1	0.903	0.940	11.938	0.008	0.008	0.000	0.000	0.000
57	A	66	VAL	0	-0.054	-0.015	10.624	0.028	0.028	0.000	0.000	0.000
58	A	67	THR	0	-0.068	-0.009	6.529	0.023	0.023	0.000	0.000	0.000
59	A	68	NME	0	-0.001	0.005	8.823	0.152	0.152	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )