FMO DATABASE

FMODB ID: YYGK2

Calculation Name: 1TUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUL

Chain ID: A

ChEMBL ID:

UniProt ID: Q06691

Base Structure: X-ray

Registration Date: 2023-06-20

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-773645.30456
FMO2-HF: Nuclear repulsion	732708.253714
FMO2-HF: Total energy	-40937.050846
FMO2-MP2: Total energy	-41054.742482

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-1.844	-0.944	-0.005	-0.384	-0.512	0.001

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	9	PRO	0	0.053	0.034	3.857	-0.605	0.295	-0.005	-0.384	-0.512	0.001
4	A	10	ASP	-1	-0.801	-0.882	6.396	-0.153	-0.153	0.000	0.000	0.000	0.000
5	A	11	ILE	0	-0.011	-0.006	9.116	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.005	0.005	12.259	0.037	0.037	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.022	-0.013	14.864	0.026	0.026	0.000	0.000	0.000	0.000
8	A	14	ASN	0	-0.009	-0.016	18.360	0.004	0.004	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.020	0.023	21.796	0.010	0.010	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.028	-0.015	24.325	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.001	0.001	27.903	0.005	0.005	0.000	0.000	0.000	0.000
12	A	18	ASN	0	-0.035	-0.018	31.141	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.032	-0.016	32.188	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.928	-0.963	35.300	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.771	-0.890	35.216	0.007	0.007	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.788	-0.865	34.478	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.152	-0.082	34.545	0.000	0.000	0.000	0.000	0.000	0.000
18	A	24	VAL	0	-0.012	-0.012	29.811	0.006	0.006	0.000	0.000	0.000	0.000
19	A	25	LEU	0	-0.041	0.001	26.821	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	26	ASP	-1	-0.700	-0.845	26.278	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	27	PHE	0	-0.018	-0.025	20.839	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.007	0.005	21.809	0.005	0.005	0.000	0.000	0.000	0.000
23	A	29	ILE	0	-0.017	-0.011	17.221	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.891	-0.932	17.656	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.821	-0.933	16.105	-0.234	-0.234	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.920	-0.934	16.363	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	33	TYR	0	-0.048	-0.047	7.924	0.093	0.093	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.016	-0.028	13.931	0.089	0.089	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.016	-0.019	7.905	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.885	0.953	11.867	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.868	0.934	8.077	-1.263	-1.263	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.950	0.970	11.097	-0.717	-0.717	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.025	0.012	13.598	0.082	0.082	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.012	0.011	14.383	0.032	0.032	0.000	0.000	0.000	0.000
35	A	41	GLY	0	-0.018	-0.020	11.320	0.096	0.096	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.006	0.008	9.954	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	43	HIS	0	0.007	0.008	8.123	0.515	0.515	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.036	0.024	7.290	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	45	ILE	0	-0.013	-0.001	10.127	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.836	0.908	10.460	0.466	0.466	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.003	0.001	14.234	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.004	0.009	17.966	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.008	-0.033	19.949	0.011	0.011	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.049	-0.028	22.422	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	51	PRO	0	-0.007	-0.009	25.824	0.007	0.007	0.000	0.000	0.000	0.000
46	A	52	GLN	0	-0.001	-0.015	27.294	0.007	0.007	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.014	0.015	22.874	0.008	0.008	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.912	0.955	27.135	0.024	0.024	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.014	-0.012	30.107	0.005	0.005	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.009	-0.003	25.302	0.004	0.004	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.015	-0.011	23.939	0.008	0.008	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.718	0.850	30.411	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.017	-0.008	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.050	0.036	31.807	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	TYR	0	0.001	-0.013	24.030	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.040	-0.019	28.119	0.006	0.006	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.006	0.001	21.982	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.004	0.011	25.369	0.008	0.008	0.000	0.000	0.000	0.000
59	A	65	SER	0	-0.014	-0.017	21.625	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.009	0.015	22.716	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.037	0.011	22.386	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.038	-0.008	21.849	0.009	0.009	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.034	-0.054	17.475	0.030	0.030	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.022	0.035	18.528	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.011	-0.024	17.611	0.018	0.018	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.017	0.013	16.948	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	73	CYS	0	-0.007	-0.009	18.026	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	74	ASN	0	-0.001	0.000	19.490	0.011	0.011	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.045	0.029	21.029	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.011	-0.010	20.378	0.009	0.009	0.000	0.000	0.000	0.000
71	A	77	GLN	0	-0.008	-0.010	22.882	0.000	0.000	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.046	-0.023	24.481	0.002	0.002	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.043	0.018	25.307	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.789	-0.878	26.793	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	TYR	0	-0.019	-0.013	26.111	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.767	-0.857	20.929	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.017	0.000	20.266	0.014	0.014	0.000	0.000	0.000	0.000
78	A	84	ASN	0	0.019	0.028	16.812	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.040	0.010	15.684	0.015	0.015	0.000	0.000	0.000	0.000
80	A	86	ILE	0	-0.034	-0.011	11.751	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	87	MET	0	0.017	0.030	13.029	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	88	PHE	0	-0.013	-0.025	13.058	0.097	0.097	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.007	-0.009	13.198	0.017	0.017	0.000	0.000	0.000	0.000
84	A	90	CYS	0	0.020	0.003	15.723	0.042	0.042	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.009	-0.002	17.625	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.832	-0.901	15.508	0.138	0.138	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.013	-0.002	11.422	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.868	0.929	15.295	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.012	0.007	14.614	0.005	0.005	0.000	0.000	0.000	0.000
90	A	96	ASN	0	0.057	0.031	17.634	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.846	0.899	20.087	0.189	0.189	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.003	0.005	20.900	0.013	0.013	0.000	0.000	0.000	0.000
93	A	99	GLN	0	0.003	0.023	21.240	0.004	0.004	0.000	0.000	0.000	0.000
94	A	100	MET	0	0.010	0.013	22.164	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	101	LEU	0	0.002	0.004	16.236	0.011	0.011	0.000	0.000	0.000	0.000
96	A	102	PHE	0	-0.011	-0.030	18.427	0.025	0.025	0.000	0.000	0.000	0.000
97	A	103	GLN	0	0.017	-0.004	22.669	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	104	THR	0	-0.019	-0.023	24.329	0.009	0.009	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.820	0.938	27.018	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.002	-0.012	30.015	0.004	0.004	0.000	0.000	0.000	0.000
101	A	107	TRP	0	-0.034	-0.028	32.321	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.832	0.899	35.590	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)