FMO DATABASE

FMODB ID: V5G81

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

Total energy (hartree)

FMO2-HF: Electronic energy	-431751.188951
FMO2-HF: Nuclear repulsion	403883.75568
FMO2-HF: Total energy	-27867.433271
FMO2-MP2: Total energy	-27949.206351

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.
-5.809	-2.767	3.504	-1.533	-5.011	-0.01

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 : -0.006 / q_NPA : -0.003

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	6	GLU	-1	-0.873	-0.942	2.666	-3.499	-1.810	2.834	-1.129	-3.393	-0.011
4	A	7	LEU	0	-0.018	-0.020	4.439	0.378	0.513	0.002	-0.041	-0.096	0.000
5	A	8	VAL	0	0.024	0.019	7.679	-0.254	-0.254	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.931	-0.986	9.798	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	10	MET	0	0.003	0.017	13.206	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.000	-0.006	16.173	0.024	0.024	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.003	0.002	19.936	0.006	0.006	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.028	0.024	22.644	0.005	0.005	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.796	-0.946	26.253	0.032	0.032	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.072	-0.033	28.317	0.005	0.005	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.069	0.048	27.049	0.002	0.002	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.023	0.037	24.952	0.010	0.010	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.027	-0.018	26.654	0.012	0.012	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.020	-0.016	27.055	0.008	0.008	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.035	0.023	21.319	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.012	-0.009	24.584	0.015	0.015	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.083	0.053	26.237	0.011	0.011	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.898	0.944	28.989	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.020	-0.001	30.899	0.003	0.003	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.008	-0.002	26.676	0.010	0.010	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.923	0.962	25.528	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.070	0.039	24.032	0.009	0.009	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.002	0.022	20.671	0.007	0.007	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.022	-0.024	20.828	0.031	0.031	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.860	-0.928	20.806	0.180	0.180	0.000	0.000	0.000	0.000
28	A	31	TYR	0	0.005	-0.012	18.811	0.007	0.007	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.018	0.018	16.446	0.046	0.046	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.968	-0.988	16.003	0.299	0.299	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.005	0.008	17.230	0.026	0.026	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.041	-0.036	13.495	0.032	0.032	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.016	0.000	12.031	0.056	0.056	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.027	-0.005	11.091	0.169	0.169	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.774	0.893	12.350	-0.687	-0.687	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.076	0.016	13.798	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.031	-0.013	16.429	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.018	0.009	18.098	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.025	-0.006	20.750	0.011	0.011	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.959	0.961	21.855	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.962	0.947	25.207	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.072	-0.019	27.727	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.874	-0.932	25.690	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.042	-0.027	24.441	0.007	0.007	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.024	0.015	19.169	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.112	0.021	21.829	0.009	0.009	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.035	0.073	24.951	0.010	0.010	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.157	-0.055	24.277	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	ARG	1	1.000	0.998	27.076	0.019	0.019	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.002	-0.031	23.384	0.015	0.015	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.912	0.989	23.329	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.960	0.987	16.625	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.022	-0.021	16.439	0.028	0.028	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.002	-0.006	12.589	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.000	0.009	11.424	0.059	0.059	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.001	0.003	9.099	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.058	0.016	7.661	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.022	0.027	4.756	0.285	0.488	-0.001	-0.046	-0.156	0.000
59	A	62	PRO	0	0.097	0.039	3.350	-1.551	-0.576	0.670	-0.313	-1.332	0.001
60	A	63	ALA	0	0.013	0.013	5.934	-0.438	-0.398	-0.001	-0.004	-0.034	0.000
61	A	64	ALA	0	0.002	0.007	8.581	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.001	-0.018	7.433	-0.152	-0.152	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.021	0.015	9.928	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.013	0.017	11.599	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.010	0.005	13.627	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	69	GLN	0	0.053	0.014	13.284	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.020	-0.001	15.068	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.011	-0.004	17.303	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.056	-0.031	18.118	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.006	-0.032	17.984	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.010	0.023	20.613	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.835	0.925	23.316	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.097	-0.022	21.839	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.013	-0.004	24.923	-0.011	-0.011	0.000	0.000	0.000	0.000

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