FMO DATABASE

FMODB ID: G6591

Calculation Name: 2QL2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q60867

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301588.511714
FMO2-HF: Nuclear repulsion	276910.493912
FMO2-HF: Total energy	-24678.017802
FMO2-MP2: Total energy	-24749.049695

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:543:ARG)

Summations of interaction energy for fragment #1(A:543:ARG)

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.
84.347	88.801	1.401	-1.703	-4.152	0.003

Interaction energy analysis for fragmet #1(A:543:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.057 / q_NPA : 1.016

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	545	MET	0	0.037	0.021	2.396	1.467	4.370	1.078	-1.152	-2.829	0.003
4	A	546	ALA	0	0.029	0.011	2.692	3.108	4.349	0.323	-0.514	-1.050	0.000
5	A	547	ASN	0	0.011	0.011	4.129	4.474	4.784	0.000	-0.037	-0.273	0.000
6	A	548	ASN	0	0.056	0.022	6.410	3.176	3.176	0.000	0.000	0.000	0.000
7	A	549	ALA	0	-0.037	-0.040	7.498	2.161	2.161	0.000	0.000	0.000	0.000
8	A	550	ARG	1	1.000	1.001	5.366	27.087	27.087	0.000	0.000	0.000	0.000
9	A	551	GLU	-1	-0.793	-0.881	10.076	-15.758	-15.758	0.000	0.000	0.000	0.000
10	A	552	ARG	1	0.903	0.958	9.552	23.179	23.179	0.000	0.000	0.000	0.000
11	A	553	VAL	0	0.018	0.014	13.027	0.895	0.895	0.000	0.000	0.000	0.000
12	A	554	ARG	1	0.906	0.950	14.298	15.999	15.999	0.000	0.000	0.000	0.000
13	A	555	VAL	0	0.006	-0.004	16.149	0.895	0.895	0.000	0.000	0.000	0.000
14	A	556	ARG	1	0.869	0.943	17.556	13.179	13.179	0.000	0.000	0.000	0.000
15	A	557	ASP	-1	-0.855	-0.926	18.824	-12.871	-12.871	0.000	0.000	0.000	0.000
16	A	558	ILE	0	0.003	0.004	19.674	0.569	0.569	0.000	0.000	0.000	0.000
17	A	559	ASN	0	-0.050	-0.050	21.461	0.847	0.847	0.000	0.000	0.000	0.000
18	A	560	GLU	-1	-0.899	-0.942	23.502	-10.178	-10.178	0.000	0.000	0.000	0.000
19	A	561	ALA	0	0.068	0.036	24.883	0.401	0.401	0.000	0.000	0.000	0.000
20	A	562	PHE	0	-0.010	-0.017	25.815	0.301	0.301	0.000	0.000	0.000	0.000
21	A	563	ARG	1	0.897	0.957	24.052	11.188	11.188	0.000	0.000	0.000	0.000
22	A	564	GLU	-1	-0.945	-0.954	28.291	-9.251	-9.251	0.000	0.000	0.000	0.000
23	A	565	LEU	0	0.021	0.017	30.947	0.294	0.294	0.000	0.000	0.000	0.000
24	A	566	GLY	0	0.039	-0.001	32.249	0.259	0.259	0.000	0.000	0.000	0.000
25	A	567	ARG	1	0.961	0.971	31.799	8.801	8.801	0.000	0.000	0.000	0.000
26	A	568	MET	0	0.019	-0.003	35.355	0.287	0.287	0.000	0.000	0.000	0.000
27	A	569	CYS	0	-0.008	0.003	36.298	0.224	0.224	0.000	0.000	0.000	0.000
28	A	570	GLN	0	-0.013	-0.002	38.406	0.221	0.221	0.000	0.000	0.000	0.000
29	A	571	LEU	0	-0.083	-0.036	38.880	0.134	0.134	0.000	0.000	0.000	0.000
30	A	572	HIS	0	-0.012	-0.005	40.862	0.234	0.234	0.000	0.000	0.000	0.000
31	A	573	LEU	0	-0.016	0.000	41.487	0.097	0.097	0.000	0.000	0.000	0.000
32	A	574	LYS	1	0.875	0.958	44.740	6.409	6.409	0.000	0.000	0.000	0.000
33	A	575	SER	0	0.030	-0.029	42.844	0.111	0.111	0.000	0.000	0.000	0.000
34	A	576	ASP	-1	-0.778	-0.841	39.138	-7.375	-7.375	0.000	0.000	0.000	0.000
35	A	577	LYS	1	0.825	0.874	40.010	7.293	7.293	0.000	0.000	0.000	0.000
36	A	578	ALA	0	0.028	0.007	37.111	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	579	GLN	0	-0.051	-0.020	34.843	-0.257	-0.257	0.000	0.000	0.000	0.000
38	A	580	THR	0	0.015	0.028	32.367	-0.232	-0.232	0.000	0.000	0.000	0.000
39	A	581	LYS	1	0.955	0.961	25.020	11.003	11.003	0.000	0.000	0.000	0.000
40	A	582	LEU	0	0.017	0.018	30.717	0.062	0.062	0.000	0.000	0.000	0.000
41	A	583	LEU	0	0.007	0.011	33.206	0.139	0.139	0.000	0.000	0.000	0.000
42	A	584	ILE	0	0.016	0.011	31.373	0.144	0.144	0.000	0.000	0.000	0.000
43	A	585	LEU	0	-0.014	-0.012	29.898	0.086	0.086	0.000	0.000	0.000	0.000
44	A	586	GLN	0	-0.017	-0.007	34.030	0.204	0.204	0.000	0.000	0.000	0.000
45	A	587	GLN	0	0.037	0.018	37.610	0.021	0.021	0.000	0.000	0.000	0.000
46	A	588	ALA	0	0.056	0.024	35.398	0.158	0.158	0.000	0.000	0.000	0.000
47	A	589	VAL	0	0.001	0.014	36.996	0.122	0.122	0.000	0.000	0.000	0.000
48	A	590	GLN	0	-0.016	-0.011	39.236	0.259	0.259	0.000	0.000	0.000	0.000
49	A	591	VAL	0	0.009	-0.006	40.240	0.157	0.157	0.000	0.000	0.000	0.000
50	A	592	ILE	0	-0.015	-0.004	37.169	0.101	0.101	0.000	0.000	0.000	0.000
51	A	593	LEU	0	0.005	0.002	41.706	0.131	0.131	0.000	0.000	0.000	0.000
52	A	594	GLY	0	-0.008	0.000	44.535	0.158	0.158	0.000	0.000	0.000	0.000
53	A	595	LEU	0	-0.022	-0.024	42.609	0.130	0.130	0.000	0.000	0.000	0.000
54	A	596	GLU	-1	-0.937	-0.971	43.735	-6.595	-6.595	0.000	0.000	0.000	0.000
55	A	597	GLN	0	-0.063	-0.022	46.855	0.021	0.021	0.000	0.000	0.000	0.000
56	A	598	GLN	0	0.020	-0.002	49.570	0.073	0.073	0.000	0.000	0.000	0.000
57	A	599	VAL	0	-0.125	-0.038	47.218	0.096	0.096	0.000	0.000	0.000	0.000
58	A	600	ARG	1	0.901	0.954	48.849	5.906	5.906	0.000	0.000	0.000	0.000
59	A	601	GLU	-1	-0.941	-0.962	52.818	-5.298	-5.298	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:543:ARG)