FMO DATABASE

FMODB ID: 17NZZ

Calculation Name: 2QL2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QL2

Chain ID: B

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

Total energy (hartree)

FMO2-HF: Electronic energy	-295633.819201
FMO2-HF: Nuclear repulsion	271230.291028
FMO2-HF: Total energy	-24403.528172
FMO2-MP2: Total energy	-24473.772896

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:101:SER)

Summations of interaction energy for fragment #1(B:101:SER)

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.
-17.317	-13.254	0.165	-1.911	-2.317	0.006

Interaction energy analysis for fragmet #1(B:101:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : 0.044

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	103	ARG	1	0.965	0.991	3.641	-4.877	-2.716	-0.003	-1.113	-1.045	0.003
4	B	104	MET	0	0.075	0.034	2.796	-2.443	-1.611	0.157	-0.321	-0.668	0.001
5	B	105	LYS	1	1.025	1.003	3.499	-4.208	-3.232	0.012	-0.472	-0.517	0.002
6	B	106	ALA	0	-0.006	-0.001	5.258	-0.953	-0.859	-0.001	-0.005	-0.087	0.000
7	B	107	ASN	0	0.052	0.016	7.492	-0.416	-0.416	0.000	0.000	0.000	0.000
8	B	108	ALA	0	-0.004	0.001	7.782	-0.334	-0.334	0.000	0.000	0.000	0.000
9	B	109	ARG	1	0.917	0.954	9.399	-1.232	-1.232	0.000	0.000	0.000	0.000
10	B	110	GLU	-1	-0.776	-0.850	11.478	0.514	0.514	0.000	0.000	0.000	0.000
11	B	111	ARG	1	0.949	0.975	8.971	-1.257	-1.257	0.000	0.000	0.000	0.000
12	B	112	ASN	0	0.010	-0.005	12.366	-0.183	-0.183	0.000	0.000	0.000	0.000
13	B	113	ARG	1	0.889	0.932	15.390	-0.597	-0.597	0.000	0.000	0.000	0.000
14	B	114	MET	0	-0.004	-0.005	17.102	-0.083	-0.083	0.000	0.000	0.000	0.000
15	B	115	HIS	0	0.032	0.024	16.626	-0.061	-0.061	0.000	0.000	0.000	0.000
16	B	116	GLY	0	0.040	0.024	19.504	-0.045	-0.045	0.000	0.000	0.000	0.000
17	B	117	LEU	0	-0.021	-0.015	21.335	-0.035	-0.035	0.000	0.000	0.000	0.000
18	B	118	ASN	0	-0.042	-0.042	21.875	-0.051	-0.051	0.000	0.000	0.000	0.000
19	B	119	ALA	0	0.029	0.025	23.841	-0.025	-0.025	0.000	0.000	0.000	0.000
20	B	120	ALA	0	-0.010	-0.002	25.579	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	121	LEU	0	-0.021	-0.007	27.140	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	122	ASP	-1	-0.788	-0.883	28.313	0.188	0.188	0.000	0.000	0.000	0.000
23	B	123	ASN	0	-0.026	-0.011	28.975	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	124	LEU	0	0.017	0.017	31.567	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	125	ARG	1	0.820	0.877	28.532	-0.208	-0.208	0.000	0.000	0.000	0.000
26	B	126	LYS	1	0.851	0.921	30.456	-0.166	-0.166	0.000	0.000	0.000	0.000
27	B	127	VAL	0	-0.026	0.004	36.140	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	128	VAL	0	-0.022	0.009	37.194	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	129	PRO	0	0.019	0.000	39.740	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	130	CYS	0	-0.002	-0.016	40.535	0.004	0.004	0.000	0.000	0.000	0.000
31	B	131	TYR	0	0.021	0.038	34.112	0.004	0.004	0.000	0.000	0.000	0.000
32	B	132	SER	0	0.067	0.022	37.632	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	133	LYS	1	0.899	0.933	34.859	-0.111	-0.111	0.000	0.000	0.000	0.000
34	B	134	THR	0	0.031	0.017	34.110	0.009	0.009	0.000	0.000	0.000	0.000
35	B	135	GLN	0	-0.022	-0.011	35.636	0.001	0.001	0.000	0.000	0.000	0.000
36	B	136	LYS	1	0.836	0.927	28.227	-0.200	-0.200	0.000	0.000	0.000	0.000
37	B	137	LEU	0	0.082	0.048	33.986	0.008	0.008	0.000	0.000	0.000	0.000
38	B	138	SER	0	0.023	-0.027	31.995	0.016	0.016	0.000	0.000	0.000	0.000
39	B	139	LYS	1	0.965	0.967	25.525	-0.289	-0.289	0.000	0.000	0.000	0.000
40	B	140	ILE	0	0.019	0.006	31.028	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	141	GLU	-1	-0.774	-0.844	33.776	0.141	0.141	0.000	0.000	0.000	0.000
42	B	142	THR	0	0.026	0.002	32.468	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	143	LEU	0	-0.024	-0.004	30.739	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	144	ARG	1	0.955	0.978	35.193	-0.150	-0.150	0.000	0.000	0.000	0.000
45	B	145	LEU	0	0.007	0.014	38.577	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	146	ALA	0	0.035	0.014	36.960	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	147	LYS	1	0.922	0.959	38.790	-0.115	-0.115	0.000	0.000	0.000	0.000
48	B	148	ASN	0	0.002	-0.009	40.380	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	149	TYR	0	0.033	0.022	41.322	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	150	ILE	0	0.039	0.012	38.890	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	151	TRP	0	-0.008	0.005	43.408	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	152	ALA	0	0.034	0.022	46.094	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	153	LEU	0	-0.005	-0.002	44.146	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	154	SER	0	-0.046	-0.041	47.326	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	155	GLU	-1	-0.823	-0.902	49.145	0.066	0.066	0.000	0.000	0.000	0.000
56	B	156	ILE	0	-0.007	0.004	50.242	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	157	LEU	0	-0.073	-0.022	49.375	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	158	ARG	1	0.802	0.887	50.065	-0.074	-0.074	0.000	0.000	0.000	0.000
59	B	159	SER	0	-0.048	-0.016	55.826	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:101:SER)