FMO DATABASE

FMODB ID: QY99Y

Calculation Name: 1OTF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OTF

Chain ID: A

ChEMBL ID:

UniProt ID: P49172

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-282746.657111
FMO2-HF: Nuclear repulsion	259659.909528
FMO2-HF: Total energy	-23086.747583
FMO2-MP2: Total energy	-23153.713225

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-6.115	-0.023	4.561	-3.074	-7.579	-0.008

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.007

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	4	ALA	0	0.036	0.022	3.872	-0.545	1.025	-0.020	-0.749	-0.802	0.001
4	A	5	GLN	0	-0.018	-0.005	6.793	0.071	0.071	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.010	-0.005	10.235	0.017	0.017	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.004	-0.022	12.969	0.017	0.017	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.032	-0.006	16.170	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.021	-0.016	18.840	0.018	0.018	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.861	-0.956	22.127	-0.086	-0.086	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.009	-0.006	24.250	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.856	0.951	20.219	0.155	0.155	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.057	0.018	23.161	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.852	-0.946	21.182	-0.166	-0.166	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.917	-0.947	19.999	-0.203	-0.203	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.018	0.012	19.590	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.829	0.915	17.089	0.124	0.124	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.819	-0.888	15.406	-0.345	-0.345	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.015	-0.020	14.816	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.027	-0.005	13.208	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.006	-0.005	10.444	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.828	0.921	9.946	0.209	0.209	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.053	0.019	10.512	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.019	-0.004	7.281	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.017	-0.032	5.931	-0.273	-0.273	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.895	-0.963	6.315	-0.828	-0.828	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.010	0.006	8.770	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.043	-0.015	2.416	-0.752	-0.514	1.677	-0.446	-1.469	0.000
28	A	29	ALA	0	0.002	-0.002	4.528	-0.294	-0.106	-0.001	-0.011	-0.175	0.000
29	A	30	ASN	0	-0.039	-0.030	5.462	0.174	0.174	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.063	-0.043	7.238	0.149	0.149	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.087	-0.048	2.579	-0.903	-0.174	1.145	-0.412	-1.461	-0.004
32	A	33	ASP	-1	-0.930	-0.943	5.063	-0.629	-0.580	-0.001	-0.003	-0.045	0.000
33	A	34	ALA	0	-0.014	0.007	2.641	-0.571	-0.160	0.816	-0.360	-0.867	-0.001
34	A	35	PRO	0	0.000	-0.018	4.681	-0.149	-0.063	-0.001	-0.010	-0.075	0.000
35	A	36	LEU	0	0.091	0.035	5.269	-0.384	-0.384	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.833	-0.887	6.689	-0.585	-0.585	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.790	0.875	3.819	0.277	0.589	0.003	-0.045	-0.270	0.000
38	A	39	VAL	0	-0.017	0.023	2.308	-2.442	-0.456	0.942	-0.896	-2.033	-0.004
39	A	40	ARG	1	0.802	0.890	3.844	2.264	2.787	0.001	-0.142	-0.382	0.000
40	A	41	VAL	0	0.049	0.020	5.576	-0.331	-0.331	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.014	0.002	8.111	0.183	0.183	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.046	0.022	11.342	0.031	0.031	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.056	-0.030	14.266	0.054	0.054	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.802	-0.887	16.923	-0.143	-0.143	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.013	0.006	20.002	0.022	0.022	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.070	0.046	23.261	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.857	0.904	26.374	0.072	0.072	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.028	-0.027	27.676	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.031	0.014	25.450	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.048	0.031	21.292	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.016	0.007	25.363	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.027	-0.018	26.184	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.000	-0.002	28.315	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.006	0.002	30.672	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.817	-0.871	32.422	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.053	0.021	30.183	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.026	0.015	27.188	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.020	0.002	29.190	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.753	0.871	31.803	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)