FMO DATABASE

FMODB ID: 7G8NK

Calculation Name: 1T4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T4A

Chain ID: A

ChEMBL ID:

UniProt ID: P12049

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-493278.146977
FMO2-HF: Nuclear repulsion	459706.686672
FMO2-HF: Total energy	-33571.460305
FMO2-MP2: Total energy	-33666.610043

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-21.276	-11.151	8.099	-7.328	-10.894	-0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.000

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	3	LYS	1	0.878	0.946	3.650	-0.042	2.340	-0.010	-1.154	-1.217	0.002
4	A	4	VAL	0	-0.016	-0.028	5.769	0.208	0.208	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.837	0.936	8.988	0.955	0.955	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.001	-0.019	12.164	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.056	-0.048	15.085	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.012	-0.008	18.682	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.034	0.021	21.284	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.011	0.009	24.912	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.900	0.966	27.836	0.152	0.152	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.924	-0.959	29.840	-0.119	-0.119	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.047	-0.022	32.448	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.044	-0.011	32.002	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.025	0.011	33.843	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.749	-0.888	31.262	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.005	-0.007	33.858	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.010	0.004	28.506	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.066	0.024	32.975	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.015	0.004	33.510	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.049	-0.019	36.522	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.003	-0.007	32.604	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.008	-0.009	35.858	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.009	0.015	37.616	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.000	-0.003	38.258	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.016	-0.002	34.453	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.027	-0.016	39.086	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.043	-0.016	42.306	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.108	-0.044	38.189	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.092	-0.052	42.574	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.025	0.022	38.805	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.012	-0.022	40.208	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.891	-0.941	38.834	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.037	-0.009	35.534	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.054	-0.029	37.566	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.883	-0.944	34.063	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.051	-0.012	31.722	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.839	0.929	29.393	0.134	0.134	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.041	-0.028	27.095	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.010	0.002	24.473	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.788	0.887	20.253	0.210	0.210	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.044	-0.033	13.615	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.035	-0.017	14.228	0.037	0.037	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.781	-0.855	9.801	-0.679	-0.679	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.009	-0.002	8.751	0.152	0.152	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.005	0.004	2.845	-1.157	-0.812	1.223	-0.329	-1.240	0.000
47	A	47	ILE	0	-0.026	-0.017	3.756	-0.057	0.527	0.003	-0.118	-0.469	0.000
48	A	48	GLU	-1	-0.927	-0.955	2.447	-8.214	-5.150	3.098	-2.459	-3.702	-0.029
49	A	49	LYS	1	0.792	0.881	2.388	-3.379	-2.919	3.407	-1.408	-2.459	0.013
50	A	50	SER	0	-0.013	-0.018	5.190	-0.250	-0.201	-0.001	-0.002	-0.046	0.000
51	A	51	ASP	-1	-0.927	-0.963	8.903	0.247	0.247	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.853	0.927	11.408	0.108	0.108	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.865	-0.914	10.788	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.031	-0.032	7.312	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.834	-0.931	10.390	-0.325	-0.325	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.021	0.021	13.833	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.000	-0.001	8.801	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.007	-0.007	10.695	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.921	0.960	13.102	0.293	0.293	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.784	-0.843	15.952	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.023	-0.009	9.967	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.041	-0.018	15.371	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.904	-0.946	17.675	-0.193	-0.193	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.795	0.875	19.003	0.198	0.198	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.064	-0.023	16.247	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.008	-0.010	13.951	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.001	-0.001	18.486	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.045	0.038	21.740	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.046	0.007	23.179	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.042	-0.014	25.784	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.038	-0.031	28.448	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.846	-0.906	24.416	-0.188	-0.188	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.819	-0.921	24.740	-0.184	-0.184	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.063	-0.071	17.817	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.855	0.926	18.204	0.411	0.411	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.026	-0.002	12.908	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.803	-0.869	13.577	-0.525	-0.525	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.034	-0.024	7.201	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.829	-0.898	8.240	-0.835	-0.835	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.845	-0.931	2.831	-7.892	-4.651	0.379	-1.858	-1.761	-0.018

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