FMO DATABASE

FMODB ID: GQMZ1

Calculation Name: 1RP3-B-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RP3

Chain ID: B

ChEMBL ID:

UniProt ID: O67268

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	80
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-399147.53032
FMO2-HF: Nuclear repulsion	368455.654529
FMO2-HF: Total energy	-30691.875791
FMO2-MP2: Total energy	-30783.725734

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(B:1:ACE )

Summations of interaction energy for fragment #1(B:1: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.
4.031	1.371	7.689	-2.672	-2.357	-0.002

Interaction energy analysis for fragmet #1(B:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : -0.020

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	B	3	ASN	0	0.078	0.065	3.767	0.742	1.567	-0.006	-0.303	-0.516	-0.001
4	B	4	ARG	1	0.933	0.937	4.808	0.423	0.423	0.000	0.000	0.000	0.000
5	B	5	ILE	0	-0.021	0.010	2.167	2.841	-0.820	7.695	-2.324	-1.711	-0.001
6	B	6	GLU	-1	-0.745	-0.841	4.454	-1.555	-1.379	0.000	-0.045	-0.130	0.000
7	B	7	LEU	0	0.015	0.014	6.204	0.534	0.534	0.000	0.000	0.000	0.000
8	B	8	SER	0	-0.026	-0.015	8.016	0.203	0.203	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.839	0.918	8.226	1.008	1.008	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.024	-0.019	10.159	0.127	0.127	0.000	0.000	0.000	0.000
11	B	11	ILE	0	0.020	0.003	12.224	0.082	0.082	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.004	0.007	13.239	0.052	0.052	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.029	-0.018	13.840	0.021	0.021	0.000	0.000	0.000	0.000
14	B	14	LEU	0	-0.012	-0.013	16.470	0.026	0.026	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.058	-0.043	17.716	0.024	0.024	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.942	-0.937	18.944	-0.105	-0.105	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.062	-0.024	20.830	0.017	0.017	0.000	0.000	0.000	0.000
18	B	18	NME	0	-0.018	0.013	23.029	0.012	0.012	0.000	0.000	0.000	0.000
19	B	27	ACE	0	0.006	-0.009	26.696	0.001	0.001	0.000	0.000	0.000	0.000
20	B	28	SER	0	-0.016	-0.024	26.088	0.003	0.003	0.000	0.000	0.000	0.000
21	B	29	GLY	0	0.104	0.075	24.003	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	30	THR	0	-0.097	-0.047	25.014	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	31	ASN	0	0.066	-0.004	24.784	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	32	LYS	1	0.954	0.992	24.561	0.109	0.109	0.000	0.000	0.000	0.000
25	B	33	ILE	0	-0.020	-0.012	25.211	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	34	GLU	-1	-0.866	-0.932	21.216	-0.203	-0.203	0.000	0.000	0.000	0.000
27	B	35	ASP	-1	-0.823	-0.926	20.397	-0.214	-0.214	0.000	0.000	0.000	0.000
28	B	36	LYS	1	0.867	0.955	20.366	0.191	0.191	0.000	0.000	0.000	0.000
29	B	37	VAL	0	0.013	-0.007	17.666	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	38	THR	0	0.034	0.016	15.197	-0.057	-0.057	0.000	0.000	0.000	0.000
31	B	39	LEU	0	0.010	-0.004	15.777	-0.046	-0.046	0.000	0.000	0.000	0.000
32	B	40	SER	0	-0.065	-0.027	17.285	0.004	0.004	0.000	0.000	0.000	0.000
33	B	41	LYS	1	0.945	0.977	12.783	0.499	0.499	0.000	0.000	0.000	0.000
34	B	42	ILE	0	0.016	0.009	12.663	-0.085	-0.085	0.000	0.000	0.000	0.000
35	B	43	ALA	0	0.018	0.006	13.560	-0.014	-0.014	0.000	0.000	0.000	0.000
36	B	44	GLN	0	-0.007	-0.009	13.741	0.045	0.045	0.000	0.000	0.000	0.000
37	B	45	GLU	-1	-0.884	-0.944	7.898	-1.455	-1.455	0.000	0.000	0.000	0.000
38	B	46	LEU	0	-0.049	-0.028	11.203	0.023	0.023	0.000	0.000	0.000	0.000
39	B	47	SER	0	-0.013	0.016	13.479	0.050	0.050	0.000	0.000	0.000	0.000
40	B	48	LYS	1	0.797	0.905	7.879	1.014	1.014	0.000	0.000	0.000	0.000
41	B	49	ASN	0	-0.074	-0.050	10.241	0.020	0.020	0.000	0.000	0.000	0.000
42	B	50	ASP	-1	-0.836	-0.919	14.302	-0.153	-0.153	0.000	0.000	0.000	0.000
43	B	51	VAL	0	-0.026	-0.025	17.828	0.008	0.008	0.000	0.000	0.000	0.000
44	B	52	GLU	-1	-0.931	-0.970	20.654	-0.062	-0.062	0.000	0.000	0.000	0.000
45	B	53	GLU	-1	-0.872	-0.929	22.762	-0.060	-0.060	0.000	0.000	0.000	0.000
46	B	54	LYS	1	0.795	0.917	20.396	0.071	0.071	0.000	0.000	0.000	0.000
47	B	55	ASP	-1	-0.865	-0.964	25.461	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	56	LEU	0	-0.006	0.015	28.784	0.003	0.003	0.000	0.000	0.000	0.000
49	B	57	GLU	-1	-0.737	-0.887	30.319	-0.022	-0.022	0.000	0.000	0.000	0.000
50	B	58	LYS	1	0.804	0.908	28.699	0.020	0.020	0.000	0.000	0.000	0.000
51	B	59	LYS	1	0.980	0.997	31.693	0.030	0.030	0.000	0.000	0.000	0.000
52	B	60	VAL	0	0.018	0.017	34.550	0.001	0.001	0.000	0.000	0.000	0.000
53	B	61	LYS	1	0.849	0.924	36.718	0.013	0.013	0.000	0.000	0.000	0.000
54	B	62	GLU	-1	-0.897	-0.964	37.341	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.005	-0.017	37.098	0.001	0.001	0.000	0.000	0.000	0.000
56	B	64	LYS	1	0.828	0.908	40.178	0.015	0.015	0.000	0.000	0.000	0.000
57	B	65	GLU	-1	-0.828	-0.905	42.270	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	66	LYS	1	0.905	0.964	41.723	0.007	0.007	0.000	0.000	0.000	0.000
59	B	67	ILE	0	-0.029	-0.007	42.704	0.000	0.000	0.000	0.000	0.000	0.000
60	B	68	GLU	-1	-0.902	-0.941	46.181	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	69	LYS	1	0.823	0.920	45.174	0.008	0.008	0.000	0.000	0.000	0.000
62	B	70	GLY	0	0.017	0.014	49.314	0.001	0.001	0.000	0.000	0.000	0.000
63	B	71	GLU	-1	-0.983	-0.990	46.739	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	72	TYR	0	-0.018	-0.032	39.979	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	73	GLU	-1	-0.927	-0.952	44.991	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	74	VAL	0	-0.021	-0.008	44.467	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	75	SER	0	0.007	-0.001	44.198	0.001	0.001	0.000	0.000	0.000	0.000
68	B	76	ASP	-1	-0.836	-0.942	44.797	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	77	GLU	-1	-0.945	-0.979	41.070	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	78	LYS	1	0.953	0.983	40.344	0.010	0.010	0.000	0.000	0.000	0.000
71	B	79	VAL	0	-0.009	0.009	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	80	VAL	0	0.001	0.005	40.537	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	81	LYS	1	0.824	0.897	33.473	0.018	0.018	0.000	0.000	0.000	0.000
74	B	82	GLY	0	-0.006	-0.009	35.979	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	83	LEU	0	-0.030	-0.024	35.664	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	84	ILE	0	-0.008	-0.008	36.205	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	85	GLU	-1	-0.845	-0.902	31.313	-0.027	-0.027	0.000	0.000	0.000	0.000
78	B	86	PHE	0	-0.085	-0.027	31.313	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	87	PHE	0	-0.090	-0.057	32.178	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	88	THR	-1	-0.972	-0.963	31.753	-0.046	-0.046	0.000	0.000	0.000	0.000

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