FMO DATABASE

FMODB ID: R88J8

Calculation Name: 2OTA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTA

Chain ID: A

ChEMBL ID:

UniProt ID: Q481E4

Base Structure: X-ray

Registration Date: 2023-09-21

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-338170.219291
FMO2-HF: Nuclear repulsion	311855.06307
FMO2-HF: Total energy	-26315.156222
FMO2-MP2: Total energy	-26391.919196

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:7:TYR)

Summations of interaction energy for fragment #1(A:7:TYR)

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.
-14.253	-9.162	2.404	-2.393	-5.1	0.017

Interaction energy analysis for fragmet #1(A:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.030

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	9	ASN	0	0.020	-0.007	3.529	-2.012	-0.248	0.014	-0.765	-1.012	0.001
4	A	10	GLU	-1	-0.903	-0.932	5.892	-0.137	-0.137	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.928	0.970	2.764	-11.137	-8.627	2.051	-1.379	-3.181	0.018
6	A	12	VAL	0	-0.019	-0.011	2.777	-0.492	0.282	0.340	-0.244	-0.870	-0.002
7	A	13	GLU	-1	-0.830	-0.928	5.114	-1.055	-1.012	-0.001	-0.005	-0.037	0.000
8	A	14	LYS	1	0.831	0.915	8.244	0.198	0.198	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.014	-0.011	6.012	0.245	0.245	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.004	-0.003	8.567	0.008	0.008	0.000	0.000	0.000	0.000
11	A	17	GLN	0	-0.030	-0.027	11.013	0.010	0.010	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.825	-0.897	12.276	0.165	0.165	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.062	-0.036	11.150	0.016	0.016	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.016	-0.005	15.024	0.006	0.006	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.832	-0.907	16.907	-0.137	-0.137	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.073	-0.039	18.020	0.027	0.027	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.033	-0.014	18.220	0.005	0.005	0.000	0.000	0.000	0.000
18	A	24	VAL	0	-0.008	-0.010	21.141	0.010	0.010	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.828	0.908	22.610	0.040	0.040	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.895	-0.939	24.508	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.985	-0.984	26.359	-0.102	-0.102	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.039	-0.007	23.596	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	THR	0	-0.012	-0.022	26.302	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	30	PRO	0	0.044	0.001	24.144	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.841	-0.905	23.942	-0.242	-0.242	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.012	0.012	24.942	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.056	0.034	21.128	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.004	-0.009	19.635	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	35	MET	0	-0.019	0.000	20.487	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	36	CYS	0	-0.030	-0.010	20.309	0.011	0.011	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.022	0.007	15.027	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.024	0.016	16.172	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	39	ASN	0	-0.052	-0.024	17.862	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.007	0.011	14.545	0.014	0.014	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.000	-0.007	12.408	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.020	-0.026	13.953	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.032	-0.007	15.159	0.037	0.037	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.027	0.006	8.862	0.030	0.030	0.000	0.000	0.000	0.000
39	A	45	ILE	0	-0.015	-0.020	11.531	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.007	-0.008	13.350	0.031	0.031	0.000	0.000	0.000	0.000
41	A	47	GLN	0	-0.049	-0.016	11.112	0.102	0.102	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.036	0.003	9.153	0.028	0.028	0.000	0.000	0.000	0.000
43	A	49	PRO	0	0.001	-0.019	11.837	0.050	0.050	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.817	-0.897	14.743	-0.226	-0.226	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.031	-0.020	17.909	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.927	0.956	12.338	0.409	0.409	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.853	0.933	14.757	0.168	0.168	0.000	0.000	0.000	0.000
48	A	54	VAL	0	0.031	0.027	15.767	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.087	0.044	15.888	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.024	-0.005	10.882	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.042	0.017	13.285	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.869	-0.917	15.589	-0.521	-0.521	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.100	-0.074	13.086	0.006	0.006	0.000	0.000	0.000	0.000
54	A	60	PHE	0	0.019	0.020	10.653	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	61	THR	0	-0.011	-0.027	13.240	0.024	0.024	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.954	0.986	16.699	0.681	0.681	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.014	0.003	12.853	0.040	0.040	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.017	0.030	14.928	0.021	0.021	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.926	0.957	15.950	0.519	0.519	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.051	-0.042	16.592	0.115	0.115	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.043	0.013	14.775	0.007	0.007	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.034	-0.025	17.170	0.051	0.051	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.076	-0.041	20.039	0.060	0.060	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.883	-0.931	17.489	-0.757	-0.757	0.000	0.000	0.000	0.000
65	A	71	HIS	0	-0.066	-0.034	16.718	0.010	0.010	0.000	0.000	0.000	0.000
66	A	72	HIS	0	-0.067	-0.015	21.634	0.050	0.050	0.000	0.000	0.000	0.000
67	A	73	HIS	0	-0.014	0.003	22.545	0.051	0.051	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:TYR)