FMO DATABASE

FMODB ID: G62L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-429576.305112
FMO2-HF: Nuclear repulsion	401707.822724
FMO2-HF: Total energy	-27868.482388
FMO2-MP2: Total energy	-27950.022878

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.
-10.505	-7.822	5.978	-1.93	-6.734	-0.012

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 : -0.019 / q_NPA : -0.008

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	-0.838	-0.934	2.274	-7.601	-5.274	1.999	-0.765	-3.562	-0.018
4	A	7	LEU	0	-0.022	-0.022	4.176	0.659	0.800	0.004	-0.032	-0.113	0.000
5	A	8	VAL	0	0.014	0.021	7.145	-0.278	-0.278	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.822	-0.895	9.422	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	10	MET	0	-0.019	0.008	13.103	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.014	0.000	16.149	0.019	0.019	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.020	0.009	19.965	0.007	0.007	0.000	0.000	0.000	0.000
10	A	13	PRO	0	-0.011	0.008	22.646	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.738	-0.896	26.386	0.027	0.027	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.025	-0.010	28.348	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.015	0.016	26.190	0.003	0.003	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.003	0.015	24.226	0.011	0.011	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.011	-0.015	25.850	0.013	0.013	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.003	-0.002	26.815	0.009	0.009	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.042	0.026	20.900	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.005	-0.006	24.029	0.016	0.016	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.056	0.045	25.825	0.009	0.009	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.928	0.964	28.358	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.031	0.005	30.510	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.007	0.003	26.140	0.008	0.008	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.927	0.947	25.035	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.017	0.017	23.495	0.010	0.010	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.002	0.013	20.043	0.008	0.008	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.023	-0.003	20.343	0.031	0.031	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.832	-0.914	20.881	0.193	0.193	0.000	0.000	0.000	0.000
28	A	31	TYR	0	0.041	0.005	18.133	0.013	0.013	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.030	-0.003	16.447	0.074	0.074	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.982	-0.990	16.256	0.341	0.341	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.012	-0.012	17.293	0.035	0.035	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.034	-0.028	13.540	0.028	0.028	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.018	0.004	12.186	0.098	0.098	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.015	-0.002	11.370	0.135	0.135	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.808	0.903	12.291	-0.680	-0.680	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.038	0.008	13.332	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.024	-0.008	15.975	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.023	0.001	17.825	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.018	0.000	20.486	0.010	0.010	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.894	0.922	22.141	0.010	0.010	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.953	0.973	25.559	-0.078	-0.078	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.018	-0.008	28.063	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.821	-0.891	26.046	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.018	-0.005	24.666	0.008	0.008	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.039	0.025	19.093	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.004	0.010	22.197	0.010	0.010	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.040	0.039	25.276	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.049	-0.051	24.873	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.896	0.952	27.563	0.022	0.022	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.045	0.000	23.578	0.014	0.014	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.823	0.924	23.126	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.877	0.935	16.693	0.053	0.053	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.017	-0.010	16.313	0.027	0.027	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.001	-0.019	12.680	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.002	0.001	10.886	0.071	0.071	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.005	0.002	8.583	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.072	0.031	7.486	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.033	0.025	4.478	0.081	0.404	0.007	-0.112	-0.218	0.001
59	A	62	PRO	0	0.058	0.032	2.615	-1.727	-1.921	3.969	-0.985	-2.792	0.005
60	A	63	ALA	0	0.009	0.014	5.332	-0.698	-0.612	-0.001	-0.036	-0.049	0.000
61	A	64	ALA	0	0.025	0.023	8.510	-0.237	-0.237	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.037	-0.030	6.901	-0.242	-0.242	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.013	0.003	8.704	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.015	0.016	10.348	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.005	0.003	12.573	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	69	GLN	0	0.040	0.010	12.182	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.016	-0.006	14.004	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.011	-0.001	16.281	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.034	-0.021	16.992	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.009	-0.022	16.797	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.024	0.002	19.595	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.830	0.920	22.256	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.050	-0.011	21.338	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.011	-0.005	24.386	-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)