FMO DATABASE

FMODB ID: V5Q71

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	OptHSide
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	-296053.468554
FMO2-HF: Nuclear repulsion	271650.095626
FMO2-HF: Total energy	-24403.372928
FMO2-MP2: Total energy	-24473.689618

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.
-19.834	-14.501	1.058	-3.016	-3.379	0.014

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 : 0.084 / 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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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	0.977	0.976	3.510	-4.216	-2.211	0.019	-0.940	-1.085	0.005
4	B	104	MET	0	0.071	0.033	2.324	-4.186	-2.611	1.014	-1.180	-1.410	0.005
5	B	105	LYS	1	0.997	0.993	3.372	-5.183	-3.532	0.026	-0.888	-0.790	0.004
6	B	106	ALA	0	-0.026	-0.015	4.976	-1.037	-0.935	-0.001	-0.008	-0.094	0.000
7	B	107	ASN	0	0.042	0.011	7.036	-0.504	-0.504	0.000	0.000	0.000	0.000
8	B	108	ALA	0	0.000	-0.008	7.338	-0.384	-0.384	0.000	0.000	0.000	0.000
9	B	109	ARG	1	0.924	0.969	8.944	-1.351	-1.351	0.000	0.000	0.000	0.000
10	B	110	GLU	-1	-0.766	-0.850	11.009	0.533	0.533	0.000	0.000	0.000	0.000
11	B	111	ARG	1	0.957	0.985	8.759	-1.298	-1.298	0.000	0.000	0.000	0.000
12	B	112	ASN	0	-0.010	-0.022	11.925	-0.193	-0.193	0.000	0.000	0.000	0.000
13	B	113	ARG	1	0.878	0.925	15.023	-0.634	-0.634	0.000	0.000	0.000	0.000
14	B	114	MET	0	-0.001	-0.007	16.841	-0.087	-0.087	0.000	0.000	0.000	0.000
15	B	115	HIS	0	0.030	0.032	16.345	-0.066	-0.066	0.000	0.000	0.000	0.000
16	B	116	GLY	0	0.049	0.030	19.274	-0.047	-0.047	0.000	0.000	0.000	0.000
17	B	117	LEU	0	-0.020	-0.019	21.032	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	118	ASN	0	-0.036	-0.045	21.368	-0.054	-0.054	0.000	0.000	0.000	0.000
19	B	119	ALA	0	0.025	0.031	23.679	-0.026	-0.026	0.000	0.000	0.000	0.000
20	B	120	ALA	0	-0.013	-0.006	25.395	-0.025	-0.025	0.000	0.000	0.000	0.000
21	B	121	LEU	0	-0.018	-0.011	26.909	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	122	ASP	-1	-0.782	-0.876	28.028	0.192	0.192	0.000	0.000	0.000	0.000
23	B	123	ASN	0	-0.031	-0.018	28.842	-0.024	-0.024	0.000	0.000	0.000	0.000
24	B	124	LEU	0	0.025	0.024	31.550	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	125	ARG	1	0.797	0.865	28.486	-0.213	-0.213	0.000	0.000	0.000	0.000
26	B	126	LYS	1	0.863	0.926	30.963	-0.166	-0.166	0.000	0.000	0.000	0.000
27	B	127	VAL	0	-0.019	0.014	36.048	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	128	VAL	0	-0.018	0.011	37.265	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	129	PRO	0	0.017	0.004	39.420	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	130	CYS	0	-0.020	-0.023	40.086	0.004	0.004	0.000	0.000	0.000	0.000
31	B	131	TYR	0	0.017	0.028	33.669	0.005	0.005	0.000	0.000	0.000	0.000
32	B	132	SER	0	0.076	0.015	37.383	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	133	LYS	1	0.917	0.953	34.315	-0.114	-0.114	0.000	0.000	0.000	0.000
34	B	134	THR	0	0.018	0.018	33.985	0.008	0.008	0.000	0.000	0.000	0.000
35	B	135	GLN	0	-0.026	-0.009	35.384	0.002	0.002	0.000	0.000	0.000	0.000
36	B	136	LYS	1	0.846	0.924	28.097	-0.204	-0.204	0.000	0.000	0.000	0.000
37	B	137	LEU	0	0.079	0.047	34.409	0.005	0.005	0.000	0.000	0.000	0.000
38	B	138	SER	0	0.032	-0.019	31.906	0.017	0.017	0.000	0.000	0.000	0.000
39	B	139	LYS	1	0.983	0.973	25.160	-0.300	-0.300	0.000	0.000	0.000	0.000
40	B	140	ILE	0	0.012	0.001	30.773	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	141	GLU	-1	-0.760	-0.845	33.412	0.143	0.143	0.000	0.000	0.000	0.000
42	B	142	THR	0	-0.017	-0.002	32.376	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	143	LEU	0	-0.011	-0.005	30.355	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	144	ARG	1	0.945	0.975	34.794	-0.154	-0.154	0.000	0.000	0.000	0.000
45	B	145	LEU	0	0.002	0.011	38.226	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	146	ALA	0	0.036	0.006	36.631	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	147	LYS	1	0.930	0.970	38.590	-0.120	-0.120	0.000	0.000	0.000	0.000
48	B	148	ASN	0	0.013	-0.006	40.179	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	149	TYR	0	0.030	0.017	41.167	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	150	ILE	0	0.041	0.017	38.814	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	151	TRP	0	-0.024	-0.017	43.258	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	152	ALA	0	0.034	0.008	45.967	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	153	LEU	0	0.005	0.006	43.998	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	154	SER	0	-0.021	-0.012	47.185	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	155	GLU	-1	-0.861	-0.936	48.983	0.068	0.068	0.000	0.000	0.000	0.000
56	B	156	ILE	0	0.014	0.010	50.239	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	157	LEU	0	-0.108	-0.037	49.446	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	158	ARG	1	0.818	0.919	50.021	-0.077	-0.077	0.000	0.000	0.000	0.000
59	B	159	SER	0	-0.041	-0.008	55.504	-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)