FMO DATABASE

FMODB ID: ZYRNN

Calculation Name: 3Q4H-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: A

ChEMBL ID:

UniProt ID: A0QQ43

Base Structure: X-ray

Registration Date: 2021-09-07

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	92
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-453077.800144
FMO2-HF: Nuclear repulsion	420223.36451
FMO2-HF: Total energy	-32854.435634
FMO2-MP2: Total energy	-32949.436284

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
0.985	2.485	0.655	-0.991	-1.166	-0.001

Interaction energy analysis for fragmet #1(A:4: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 : -0.025

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	A	6	ALA	0	0.068	0.033	3.838	0.948	1.860	-0.006	-0.445	-0.462	-0.001
4	A	7	HIS	0	-0.064	-0.037	2.524	0.275	0.765	0.661	-0.525	-0.628	0.000
5	A	8	ILE	0	0.057	0.034	4.293	0.040	0.138	0.000	-0.021	-0.076	0.000
6	A	9	PRO	0	0.032	0.006	6.228	0.214	0.214	0.000	0.000	0.000	0.000
7	A	10	GLN	0	-0.015	0.000	8.020	0.166	0.166	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.003	0.023	7.517	0.040	0.040	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.060	0.028	9.507	0.001	0.001	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.016	-0.001	11.966	0.017	0.017	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.066	-0.045	12.301	0.016	0.016	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.895	-0.950	12.658	0.081	0.081	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.044	0.031	15.354	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.029	-0.025	17.361	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.035	-0.019	18.192	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.065	0.017	19.483	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.005	0.004	21.361	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.945	0.960	22.435	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.013	0.023	23.980	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.002	-0.002	25.642	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.006	-0.008	27.179	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.005	0.020	28.705	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.831	0.898	26.734	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.009	-0.002	31.775	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.018	-0.021	32.703	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	ILE	0	-0.020	-0.013	33.546	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.007	0.007	36.243	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.001	-0.009	36.073	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.022	-0.005	39.035	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.836	-0.916	40.650	0.012	0.012	0.000	0.000	0.000	0.000
31	A	34	GLN	0	-0.043	-0.021	41.549	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.007	-0.006	43.824	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.007	0.018	45.044	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.022	-0.020	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.088	-0.040	48.203	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.009	-0.007	50.240	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.010	-0.006	51.837	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.038	-0.033	53.345	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.029	-0.002	53.875	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.010	0.023	53.682	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	MET	0	0.039	0.002	58.652	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.011	-0.015	60.735	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.911	-0.948	59.650	0.013	0.013	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.033	0.008	57.571	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.036	0.028	55.853	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.018	0.003	54.858	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.025	0.013	53.808	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.017	0.019	49.366	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.025	-0.014	50.207	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.023	0.001	50.010	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.017	-0.015	47.619	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	HIS	0	-0.062	-0.032	45.208	0.001	0.001	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.035	0.006	45.204	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.930	0.982	41.318	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.006	-0.003	39.322	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.050	0.020	40.418	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.853	-0.907	40.336	0.022	0.022	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.057	-0.045	36.821	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.040	0.023	36.010	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.017	0.028	34.915	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.850	0.916	34.456	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.023	0.008	30.961	0.003	0.003	0.000	0.000	0.000	0.000
63	A	66	ASN	0	-0.010	-0.020	30.355	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.034	0.023	29.873	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.026	-0.024	28.251	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.039	-0.017	25.982	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.849	-0.916	24.945	0.015	0.015	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.027	-0.005	23.636	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.011	-0.011	21.741	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	GLN	0	0.025	0.013	20.223	0.009	0.009	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.020	-0.013	19.676	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.059	-0.016	17.834	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.024	-0.009	15.344	0.016	0.016	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.014	0.008	16.661	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.930	-0.981	17.550	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.024	0.003	18.875	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.015	0.024	14.892	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.031	0.002	13.801	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.006	0.007	14.402	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.009	0.006	13.493	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.030	0.015	9.311	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.029	-0.012	11.479	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.074	-0.059	13.518	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.955	-0.970	11.452	-0.339	-0.339	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.054	0.023	9.952	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.004	0.065	11.360	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.008	-0.006	14.777	0.010	0.010	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.007	-0.008	11.613	0.020	0.020	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.105	-0.114	12.282	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.078	-0.042	13.569	0.028	0.028	0.000	0.000	0.000	0.000
91	A	94	TYR	0	-0.079	-0.024	16.516	0.035	0.035	0.000	0.000	0.000	0.000
92	A	95	NME	0	0.016	0.023	14.391	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )