FMO DATABASE

FMODB ID: 17L2Z

Calculation Name: 1DTJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNW9

Base Structure: X-ray

Registration Date: 2023-09-19

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-431106.007879
FMO2-HF: Nuclear repulsion	403237.945228
FMO2-HF: Total energy	-27868.062651
FMO2-MP2: Total energy	-27949.722862

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:4:MET)

Summations of interaction energy for fragment #1(A:4:MET)

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.
-11.111	-6.854	4.331	-2.507	-6.081	-0.015

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.006

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	A	6	GLU	-1	-0.859	-0.935	2.320	-8.978	-5.451	2.006	-1.772	-3.761	-0.017
4	A	7	LEU	0	-0.005	-0.016	4.235	0.763	0.899	0.002	-0.030	-0.108	0.000
5	A	8	VAL	0	0.023	0.020	7.465	-0.266	-0.266	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.844	-0.921	9.509	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	10	MET	0	0.000	0.019	13.023	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.008	-0.007	15.876	0.026	0.026	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.005	0.001	19.664	0.009	0.009	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.018	0.014	22.294	0.003	0.003	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.796	-0.929	25.931	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.047	-0.009	28.027	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.051	0.030	26.618	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.024	0.035	24.131	0.013	0.013	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.035	-0.021	26.251	0.013	0.013	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.023	-0.019	26.678	0.010	0.010	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.041	0.028	20.635	0.012	0.012	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.005	-0.003	24.202	0.018	0.018	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.070	0.044	25.763	0.014	0.014	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.918	0.954	28.451	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.019	0.002	30.583	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.009	-0.003	26.263	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.914	0.950	25.394	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.063	0.040	23.512	0.010	0.010	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.013	0.025	20.248	0.011	0.011	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.028	-0.029	20.753	0.031	0.031	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.843	-0.918	20.905	0.197	0.197	0.000	0.000	0.000	0.000
28	A	31	TYR	0	0.007	-0.015	18.529	0.013	0.013	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.021	0.014	16.539	0.072	0.072	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.990	-0.992	16.099	0.355	0.355	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.001	0.004	17.320	0.035	0.035	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.036	-0.039	13.598	0.042	0.042	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.017	-0.001	12.123	0.092	0.092	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.033	-0.010	11.194	0.186	0.186	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.802	0.908	12.440	-0.712	-0.712	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.061	0.016	13.512	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.030	-0.013	16.043	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.011	0.008	17.847	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.010	0.005	20.513	0.010	0.010	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.911	0.936	21.751	0.039	0.039	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.947	0.964	25.118	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.046	-0.006	27.657	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.823	-0.910	25.591	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.019	-0.011	24.426	0.006	0.006	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.024	0.018	18.947	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.084	0.014	22.069	0.012	0.012	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.023	0.072	25.014	0.011	0.011	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.109	-0.087	24.145	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.970	0.985	27.000	0.042	0.042	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.009	-0.012	23.170	0.020	0.020	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.896	0.967	23.010	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.865	0.925	16.483	0.097	0.097	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.013	-0.016	16.249	0.033	0.033	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.003	-0.012	12.576	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.008	0.002	11.057	0.083	0.083	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.007	0.005	8.791	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.054	0.018	7.613	0.050	0.050	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.036	0.027	4.854	0.259	0.259	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.074	0.038	2.989	-1.858	-1.264	2.323	-0.705	-2.212	0.002
60	A	63	ALA	0	0.012	0.012	5.620	-0.503	-0.503	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.005	0.011	8.564	-0.185	-0.185	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.021	-0.035	7.172	-0.212	-0.212	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.019	0.013	9.280	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.019	0.019	10.836	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.004	0.004	13.127	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	69	GLN	0	0.061	0.015	12.637	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.033	-0.007	14.434	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.031	0.007	16.588	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.058	-0.038	17.357	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.001	-0.037	17.211	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.010	0.024	20.001	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.845	0.932	22.679	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.086	-0.021	21.349	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.008	-0.005	24.380	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)