FMO DATABASE

FMODB ID: YZVL2

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	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	-295940.21089
FMO2-HF: Nuclear repulsion	271537.149928
FMO2-HF: Total energy	-24403.060962
FMO2-MP2: Total energy	-24473.415584

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.
-12.77	-8.139	1.359	-2.708	-3.28	0.009

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 : 0.047

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	0.975	0.976	3.511	-4.848	-2.898	0.022	-0.931	-1.041	0.005
4	B	104	MET	0	0.062	0.029	2.304	-1.691	-0.567	1.316	-1.013	-1.426	0.001
5	B	105	LYS	1	1.006	1.002	3.438	-3.224	-1.764	0.022	-0.757	-0.724	0.003
6	B	106	ALA	0	-0.027	-0.018	4.990	-0.640	-0.543	-0.001	-0.007	-0.089	0.000
7	B	107	ASN	0	0.052	0.012	7.108	-0.122	-0.122	0.000	0.000	0.000	0.000
8	B	108	ALA	0	-0.003	-0.022	7.385	-0.151	-0.151	0.000	0.000	0.000	0.000
9	B	109	ARG	1	0.915	0.968	8.967	-0.849	-0.849	0.000	0.000	0.000	0.000
10	B	110	GLU	-1	-0.767	-0.869	11.029	0.323	0.323	0.000	0.000	0.000	0.000
11	B	111	ARG	1	0.962	0.997	8.641	-0.409	-0.409	0.000	0.000	0.000	0.000
12	B	112	ASN	0	0.009	-0.002	11.878	-0.109	-0.109	0.000	0.000	0.000	0.000
13	B	113	ARG	1	0.855	0.920	15.048	-0.379	-0.379	0.000	0.000	0.000	0.000
14	B	114	MET	0	-0.015	-0.010	16.880	-0.039	-0.039	0.000	0.000	0.000	0.000
15	B	115	HIS	0	0.028	0.024	16.097	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	116	GLY	0	0.054	0.033	19.295	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	117	LEU	0	-0.022	-0.021	21.061	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	118	ASN	0	-0.025	-0.037	21.420	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	119	ALA	0	0.029	0.036	23.702	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	120	ALA	0	-0.004	-0.001	25.419	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	121	LEU	0	-0.027	-0.016	26.940	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	122	ASP	-1	-0.863	-0.941	27.581	0.083	0.083	0.000	0.000	0.000	0.000
23	B	123	ASN	0	-0.052	-0.035	28.860	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	124	LEU	0	0.007	0.017	31.574	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	125	ARG	1	0.825	0.882	28.984	-0.096	-0.096	0.000	0.000	0.000	0.000
26	B	126	LYS	1	0.910	0.953	31.865	-0.069	-0.069	0.000	0.000	0.000	0.000
27	B	127	VAL	0	-0.025	0.016	36.074	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	128	VAL	0	0.000	0.014	37.419	0.000	0.000	0.000	0.000	0.000	0.000
29	B	129	PRO	0	-0.004	-0.002	39.453	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	130	CYS	0	-0.001	-0.010	40.126	0.002	0.002	0.000	0.000	0.000	0.000
31	B	131	TYR	0	0.011	0.019	33.894	0.000	0.000	0.000	0.000	0.000	0.000
32	B	132	SER	0	0.079	0.016	37.422	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	133	LYS	1	0.913	0.951	34.221	-0.038	-0.038	0.000	0.000	0.000	0.000
34	B	134	THR	0	0.016	0.018	34.022	0.002	0.002	0.000	0.000	0.000	0.000
35	B	135	GLN	0	-0.025	-0.007	35.428	0.000	0.000	0.000	0.000	0.000	0.000
36	B	136	LYS	1	0.896	0.964	28.099	-0.078	-0.078	0.000	0.000	0.000	0.000
37	B	137	LEU	0	0.089	0.049	34.460	0.002	0.002	0.000	0.000	0.000	0.000
38	B	138	SER	0	0.053	0.038	31.966	0.008	0.008	0.000	0.000	0.000	0.000
39	B	139	LYS	1	1.006	0.983	25.019	-0.160	-0.160	0.000	0.000	0.000	0.000
40	B	140	ILE	0	0.005	-0.001	30.828	0.000	0.000	0.000	0.000	0.000	0.000
41	B	141	GLU	-1	-0.822	-0.920	33.471	0.065	0.065	0.000	0.000	0.000	0.000
42	B	142	THR	0	-0.022	-0.002	32.744	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	143	LEU	0	-0.001	0.000	30.571	0.000	0.000	0.000	0.000	0.000	0.000
44	B	144	ARG	1	0.932	0.968	34.843	-0.084	-0.084	0.000	0.000	0.000	0.000
45	B	145	LEU	0	0.013	0.015	38.278	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	146	ALA	0	0.046	0.013	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	147	LYS	1	0.955	0.990	38.631	-0.075	-0.075	0.000	0.000	0.000	0.000
48	B	148	ASN	0	-0.003	-0.016	40.222	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	149	TYR	0	0.022	0.010	41.615	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	150	ILE	0	0.037	0.014	38.858	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	151	TRP	0	-0.029	-0.017	43.291	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	152	ALA	0	0.036	0.007	46.005	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	153	LEU	0	-0.002	0.008	44.000	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	154	SER	0	-0.032	-0.018	47.259	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	155	GLU	-1	-0.969	-0.995	49.013	0.039	0.039	0.000	0.000	0.000	0.000
56	B	156	ILE	0	0.073	0.037	50.470	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	157	LEU	0	-0.136	-0.053	49.587	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	158	ARG	1	0.883	0.949	50.614	-0.046	-0.046	0.000	0.000	0.000	0.000
59	B	159	SER	0	-0.012	0.015	55.535	-0.002	-0.002	0.000	0.000	0.000	0.000

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