FMO DATABASE

FMODB ID: R1R38

Calculation Name: 3PQK-F-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PQK

Chain ID: F

ChEMBL ID:

UniProt ID: Q9PFB1

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	100
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-711830.263737
FMO2-HF: Nuclear repulsion	671960.371908
FMO2-HF: Total energy	-39869.89183
FMO2-MP2: Total energy	-39985.306375

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(F:14:ACE )

Summations of interaction energy for fragment #1(F:14: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.
-0.119	1.281	0.025	-0.508	-0.916	-0.001

Interaction energy analysis for fragmet #1(F:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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

Sort

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	F	16	GLU	-1	-0.768	-0.882	3.819	-0.343	0.471	-0.006	-0.332	-0.476	-0.001
4	F	17	ASP	-1	-0.873	-0.936	3.427	1.074	1.355	0.018	-0.072	-0.226	0.000
5	F	18	MET	0	-0.070	-0.021	3.536	-0.067	0.186	0.013	-0.098	-0.168	0.000
6	F	19	GLU	-1	-0.811	-0.880	4.871	-0.498	-0.446	0.000	-0.006	-0.046	0.000
7	F	20	LYS	1	0.900	0.951	7.592	-0.304	-0.304	0.000	0.000	0.000	0.000
8	F	21	ARG	1	0.927	0.958	7.759	-0.213	-0.213	0.000	0.000	0.000	0.000
9	F	22	ALA	0	0.021	0.019	8.906	0.018	0.018	0.000	0.000	0.000	0.000
10	F	23	ASN	0	-0.007	-0.007	10.768	0.058	0.058	0.000	0.000	0.000	0.000
11	F	24	GLU	-1	-0.914	-0.951	12.436	0.161	0.161	0.000	0.000	0.000	0.000
12	F	25	VAL	0	-0.012	-0.015	12.485	0.013	0.013	0.000	0.000	0.000	0.000
13	F	26	ALA	0	0.033	0.019	14.806	0.003	0.003	0.000	0.000	0.000	0.000
14	F	27	ASN	0	-0.021	-0.025	16.797	-0.007	-0.007	0.000	0.000	0.000	0.000
15	F	28	LEU	0	0.019	0.017	17.992	0.006	0.006	0.000	0.000	0.000	0.000
16	F	29	LEU	0	0.024	-0.002	17.765	0.002	0.002	0.000	0.000	0.000	0.000
17	F	30	LYS	1	0.930	0.978	19.793	0.084	0.084	0.000	0.000	0.000	0.000
18	F	31	THR	0	-0.027	-0.003	22.679	0.002	0.002	0.000	0.000	0.000	0.000
19	F	32	LEU	0	0.020	0.003	22.393	0.002	0.002	0.000	0.000	0.000	0.000
20	F	33	SER	0	-0.027	0.012	24.160	-0.002	-0.002	0.000	0.000	0.000	0.000
21	F	34	HIS	0	-0.022	-0.020	26.594	-0.002	-0.002	0.000	0.000	0.000	0.000
22	F	35	PRO	0	0.065	0.031	30.309	0.004	0.004	0.000	0.000	0.000	0.000
23	F	36	VAL	0	0.029	0.012	32.663	0.003	0.003	0.000	0.000	0.000	0.000
24	F	37	ARG	1	0.840	0.908	27.923	0.012	0.012	0.000	0.000	0.000	0.000
25	F	38	LEU	0	0.031	0.010	26.677	0.004	0.004	0.000	0.000	0.000	0.000
26	F	39	MET	0	0.053	0.037	30.371	0.003	0.003	0.000	0.000	0.000	0.000
27	F	40	LEU	0	-0.045	0.002	32.795	0.003	0.003	0.000	0.000	0.000	0.000
28	F	41	VAL	0	-0.009	-0.017	27.582	0.003	0.003	0.000	0.000	0.000	0.000
29	F	108	CYS	0	0.005	0.002	30.168	0.003	0.003	0.000	0.000	0.000	0.000
30	F	43	THR	0	0.013	-0.003	31.598	0.002	0.002	0.000	0.000	0.000	0.000
31	F	44	LEU	0	-0.063	-0.043	32.073	0.002	0.002	0.000	0.000	0.000	0.000
32	F	45	VAL	0	-0.058	-0.011	29.063	0.004	0.004	0.000	0.000	0.000	0.000
33	F	46	GLU	-1	-0.830	-0.863	31.789	0.024	0.024	0.000	0.000	0.000	0.000
34	F	47	GLY	0	-0.011	0.006	35.022	0.001	0.001	0.000	0.000	0.000	0.000
35	F	48	GLU	-1	-0.944	-0.986	35.937	0.035	0.035	0.000	0.000	0.000	0.000
36	F	49	PHE	0	0.040	0.024	37.127	-0.002	-0.002	0.000	0.000	0.000	0.000
37	F	50	SER	0	-0.058	-0.023	39.287	0.000	0.000	0.000	0.000	0.000	0.000
38	F	51	VAL	0	0.026	-0.011	40.791	-0.001	-0.001	0.000	0.000	0.000	0.000
39	F	52	GLY	0	0.020	0.015	42.004	-0.001	-0.001	0.000	0.000	0.000	0.000
40	F	53	GLU	-1	-0.841	-0.932	42.528	0.017	0.017	0.000	0.000	0.000	0.000
41	F	54	LEU	0	-0.021	-0.008	37.187	-0.001	-0.001	0.000	0.000	0.000	0.000
42	F	55	GLU	-1	-0.919	-0.972	40.677	0.004	0.004	0.000	0.000	0.000	0.000
43	F	56	GLN	0	-0.070	-0.033	43.078	-0.001	-0.001	0.000	0.000	0.000	0.000
44	F	57	GLN	0	-0.016	-0.002	39.784	0.000	0.000	0.000	0.000	0.000	0.000
45	F	58	ILE	0	-0.017	-0.008	37.233	-0.001	-0.001	0.000	0.000	0.000	0.000
46	F	59	GLY	0	0.021	0.031	40.468	-0.002	-0.002	0.000	0.000	0.000	0.000
47	F	60	ILE	0	-0.071	-0.037	38.737	-0.002	-0.002	0.000	0.000	0.000	0.000
48	F	61	GLY	0	0.089	0.051	41.992	0.001	0.001	0.000	0.000	0.000	0.000
49	F	62	GLN	0	0.019	0.004	41.869	-0.001	-0.001	0.000	0.000	0.000	0.000
50	F	63	PRO	0	0.001	-0.010	42.262	-0.001	-0.001	0.000	0.000	0.000	0.000
51	F	64	THR	0	0.021	-0.002	38.390	0.001	0.001	0.000	0.000	0.000	0.000
52	F	65	LEU	0	0.027	0.024	38.052	0.000	0.000	0.000	0.000	0.000	0.000
53	F	66	SER	0	0.024	-0.010	37.504	0.002	0.002	0.000	0.000	0.000	0.000
54	F	67	GLN	0	-0.037	0.002	36.808	0.000	0.000	0.000	0.000	0.000	0.000
55	F	68	GLN	0	-0.002	-0.003	32.887	0.000	0.000	0.000	0.000	0.000	0.000
56	F	69	LEU	0	0.046	0.019	32.623	0.001	0.001	0.000	0.000	0.000	0.000
57	F	70	GLY	0	0.011	0.019	33.017	0.003	0.003	0.000	0.000	0.000	0.000
58	F	71	VAL	0	0.003	-0.001	28.887	0.001	0.001	0.000	0.000	0.000	0.000
59	F	72	LEU	0	0.003	0.011	27.953	0.002	0.002	0.000	0.000	0.000	0.000
60	F	73	ARG	1	0.948	0.979	28.406	-0.018	-0.018	0.000	0.000	0.000	0.000
61	F	74	GLU	-1	-0.964	-0.968	29.136	0.015	0.015	0.000	0.000	0.000	0.000
62	F	75	SER	0	-0.099	-0.071	24.545	0.001	0.001	0.000	0.000	0.000	0.000
63	F	76	GLY	0	0.005	0.018	24.136	0.006	0.006	0.000	0.000	0.000	0.000
64	F	77	ILE	0	-0.074	-0.022	23.719	0.008	0.008	0.000	0.000	0.000	0.000
65	F	78	VAL	0	-0.005	0.004	26.318	0.002	0.002	0.000	0.000	0.000	0.000
66	F	79	GLU	-1	-0.886	-0.951	30.036	0.050	0.050	0.000	0.000	0.000	0.000
67	F	80	THR	0	-0.037	-0.027	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
68	F	81	ARG	1	0.896	0.960	33.114	-0.040	-0.040	0.000	0.000	0.000	0.000
69	F	82	ARG	1	0.936	0.971	38.227	-0.027	-0.027	0.000	0.000	0.000	0.000
70	F	83	ASN	0	0.021	0.008	40.877	0.001	0.001	0.000	0.000	0.000	0.000
71	F	84	ILE	0	0.023	0.016	43.480	0.000	0.000	0.000	0.000	0.000	0.000
72	F	85	LYS	1	0.959	0.968	46.732	-0.016	-0.016	0.000	0.000	0.000	0.000
73	F	86	GLN	0	0.001	0.013	44.317	-0.001	-0.001	0.000	0.000	0.000	0.000
74	F	87	ILE	0	0.002	0.002	40.232	0.002	0.002	0.000	0.000	0.000	0.000
75	F	88	PHE	0	0.017	0.001	39.271	-0.002	-0.002	0.000	0.000	0.000	0.000
76	F	89	TYR	0	-0.016	-0.017	35.128	0.001	0.001	0.000	0.000	0.000	0.000
77	F	90	ARG	1	0.966	0.992	30.897	-0.050	-0.050	0.000	0.000	0.000	0.000
78	F	91	LEU	0	0.047	0.028	27.901	-0.001	-0.001	0.000	0.000	0.000	0.000
79	F	92	THR	0	-0.057	-0.044	25.841	0.004	0.004	0.000	0.000	0.000	0.000
80	F	93	GLU	-1	-0.912	-0.964	26.055	0.075	0.075	0.000	0.000	0.000	0.000
81	F	94	ALA	0	-0.007	0.003	21.803	0.013	0.013	0.000	0.000	0.000	0.000
82	F	95	LYS	1	0.893	0.919	14.486	-0.201	-0.201	0.000	0.000	0.000	0.000
83	F	96	ALA	0	0.037	0.008	19.434	-0.001	-0.001	0.000	0.000	0.000	0.000
84	F	97	ALA	0	0.082	0.057	20.941	-0.009	-0.009	0.000	0.000	0.000	0.000
85	F	98	GLN	0	0.020	0.016	18.274	0.008	0.008	0.000	0.000	0.000	0.000
86	F	99	LEU	0	-0.007	0.006	19.012	-0.003	-0.003	0.000	0.000	0.000	0.000
87	F	100	VAL	0	0.023	0.006	21.169	-0.008	-0.008	0.000	0.000	0.000	0.000
88	F	101	ASN	0	0.037	0.006	24.565	-0.010	-0.010	0.000	0.000	0.000	0.000
89	F	102	ALA	0	-0.032	-0.003	22.032	-0.003	-0.003	0.000	0.000	0.000	0.000
90	F	103	LEU	0	-0.002	-0.012	23.511	-0.006	-0.006	0.000	0.000	0.000	0.000
91	F	104	TYR	0	-0.002	-0.049	25.751	-0.004	-0.004	0.000	0.000	0.000	0.000
92	F	105	THR	0	-0.034	-0.015	26.804	-0.003	-0.003	0.000	0.000	0.000	0.000
93	F	106	ILE	0	-0.062	-0.027	23.166	-0.002	-0.002	0.000	0.000	0.000	0.000
94	F	107	PHE	0	-0.039	-0.028	25.113	-0.005	-0.005	0.000	0.000	0.000	0.000
95	F	109	ALA	0	0.017	0.012	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
96	F	110	GLN	0	-0.066	-0.031	31.042	-0.001	-0.001	0.000	0.000	0.000	0.000
97	F	111	GLU	-1	-0.958	-0.970	35.164	0.003	0.003	0.000	0.000	0.000	0.000
98	F	112	LYS	1	0.796	0.893	36.589	-0.018	-0.018	0.000	0.000	0.000	0.000
99	F	113	GLN	0	-0.060	-0.023	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
100	F	114	ALA	-1	-0.928	-0.963	42.250	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:14:ACE )