FMO DATABASE

FMODB ID: 7G54K

Calculation Name: 1P65-A-Xray372

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: 2023-06-19

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-269627.724799
FMO2-HF: Nuclear repulsion	247112.440947
FMO2-HF: Total energy	-22515.283852
FMO2-MP2: Total energy	-22580.48903

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-263.03	-272.114	46.393	-19.002	-18.306	0.21

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.759 / q_NPA : -0.850

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	13	ARG	1	0.867	0.902	1.683	-157.312	-163.328	34.110	-14.893	-13.201	0.168
4	A	14	HIS	0	-0.041	-0.026	1.850	-33.754	-36.822	12.283	-4.109	-5.105	0.042
5	A	15	HIS	0	0.058	0.040	5.144	-6.854	-6.854	0.000	0.000	0.000	0.000
6	A	16	PHE	0	-0.076	-0.032	6.193	-3.088	-3.088	0.000	0.000	0.000	0.000
7	A	17	THR	0	0.028	-0.002	8.609	-1.046	-1.046	0.000	0.000	0.000	0.000
8	A	18	PRO	0	0.023	-0.003	11.631	1.211	1.211	0.000	0.000	0.000	0.000
9	A	19	SER	0	0.037	0.015	13.312	0.575	0.575	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.719	-0.797	11.017	24.138	24.138	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.939	0.967	6.511	-40.542	-40.542	0.000	0.000	0.000	0.000
12	A	22	GLN	0	0.041	0.022	10.296	0.835	0.835	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.017	0.007	13.690	-0.645	-0.645	0.000	0.000	0.000	0.000
14	A	24	CYS	0	-0.029	0.006	9.147	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.004	0.002	10.919	-0.334	-0.334	0.000	0.000	0.000	0.000
16	A	26	SER	0	0.009	0.003	12.587	-1.504	-1.504	0.000	0.000	0.000	0.000
17	A	27	SER	0	-0.039	-0.014	13.266	-1.552	-1.552	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.009	-0.003	9.237	-0.620	-0.620	0.000	0.000	0.000	0.000
19	A	29	GLN	0	-0.004	0.006	13.896	-1.101	-1.101	0.000	0.000	0.000	0.000
20	A	30	THR	0	-0.051	-0.039	16.981	-1.322	-1.322	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.003	-0.007	16.263	-0.876	-0.876	0.000	0.000	0.000	0.000
22	A	32	PHE	0	0.001	0.002	17.149	-0.832	-0.832	0.000	0.000	0.000	0.000
23	A	33	ASN	0	-0.014	-0.025	18.977	-0.591	-0.591	0.000	0.000	0.000	0.000
24	A	34	GLN	0	-0.069	-0.022	21.359	-0.660	-0.660	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.000	0.009	22.235	-0.477	-0.477	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.002	0.016	19.489	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	37	GLY	0	-0.002	0.002	17.314	0.892	0.892	0.000	0.000	0.000	0.000
28	A	38	THR	0	-0.034	-0.025	17.399	-1.122	-1.122	0.000	0.000	0.000	0.000
29	A	39	CYS	0	-0.043	-0.015	17.587	1.437	1.437	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.038	0.016	19.412	-1.038	-1.038	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.003	0.012	20.317	0.766	0.766	0.000	0.000	0.000	0.000
32	A	42	SER	0	-0.055	-0.047	20.585	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.878	-0.948	22.645	11.639	11.639	0.000	0.000	0.000	0.000
34	A	44	SER	0	-0.008	0.000	22.430	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.014	0.003	23.859	0.221	0.221	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.907	0.966	14.861	-18.863	-18.863	0.000	0.000	0.000	0.000
37	A	47	ILE	0	0.050	0.035	18.433	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	48	SER	0	-0.050	-0.019	15.801	1.130	1.130	0.000	0.000	0.000	0.000
39	A	49	TYR	0	0.028	-0.021	13.888	-0.663	-0.663	0.000	0.000	0.000	0.000
40	A	50	THR	0	-0.042	-0.021	12.456	2.192	2.192	0.000	0.000	0.000	0.000
41	A	51	VAL	0	-0.002	-0.002	11.741	-1.772	-1.772	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.928	-0.948	11.890	23.076	23.076	0.000	0.000	0.000	0.000
43	A	53	PHE	0	-0.003	-0.013	9.552	-1.178	-1.178	0.000	0.000	0.000	0.000
44	A	54	SER	0	0.019	0.006	13.200	0.523	0.523	0.000	0.000	0.000	0.000
45	A	55	LEU	0	-0.001	0.008	10.462	-0.779	-0.779	0.000	0.000	0.000	0.000
46	A	56	PRO	0	0.025	0.001	14.545	-0.678	-0.678	0.000	0.000	0.000	0.000
47	A	57	THR	0	0.071	0.028	16.949	0.966	0.966	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.055	0.031	17.678	0.958	0.958	0.000	0.000	0.000	0.000
49	A	59	HIS	1	0.868	0.912	13.992	-19.134	-19.134	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.047	0.028	12.911	1.910	1.910	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.022	0.005	13.380	0.740	0.740	0.000	0.000	0.000	0.000
52	A	62	ARG	1	0.785	0.863	11.235	-24.294	-24.294	0.000	0.000	0.000	0.000
53	A	63	LEU	0	0.010	-0.001	8.695	0.551	0.551	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.031	0.020	10.481	1.116	1.116	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.920	0.962	12.081	-15.428	-15.428	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.040	0.000	9.730	-0.800	-0.800	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.080	-0.039	6.593	1.654	1.654	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)