FMO DATABASE

FMODB ID: GQMJ1

Calculation Name: 1TUL-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	103
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-776315.908479
FMO2-HF: Nuclear repulsion	735229.091697
FMO2-HF: Total energy	-41086.816782
FMO2-MP2: Total energy	-41205.011898

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
0.374	1.336	-0.006	-0.399	-0.557	-0.001

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.016

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	8	THR	0	-0.078	-0.029	3.804	0.909	1.871	-0.006	-0.399	-0.557	-0.001
4	A	9	PRO	0	0.064	0.041	6.492	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.880	-0.908	9.698	-0.550	-0.550	0.000	0.000	0.000	0.000
6	A	11	ILE	0	-0.024	-0.008	12.761	0.063	0.063	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.032	0.020	15.570	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.009	0.001	18.761	0.022	0.022	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.038	-0.026	22.160	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.013	0.016	25.702	0.005	0.005	0.000	0.000	0.000	0.000
11	A	16	GLN	0	-0.031	-0.019	28.482	0.008	0.008	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.007	-0.007	31.788	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.071	-0.040	33.811	0.006	0.006	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.014	-0.025	35.609	0.003	0.003	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.956	-0.965	38.435	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.886	-0.948	38.274	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.889	-0.946	38.073	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	23	ASN	0	-0.085	-0.031	38.262	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	24	VAL	0	0.017	-0.003	33.355	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.037	0.003	30.792	0.001	0.001	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.718	-0.849	29.852	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	27	PHE	0	-0.004	-0.012	24.597	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.006	-0.009	25.280	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.040	-0.015	19.869	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.901	-0.941	20.929	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.884	-0.953	18.366	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-1.001	-0.997	18.188	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	33	TYR	0	-0.064	-0.077	10.628	0.009	0.009	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.009	-0.007	14.818	0.008	0.008	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.049	-0.034	8.763	0.019	0.019	0.000	0.000	0.000	0.000
31	A	36	LYS	1	1.014	1.021	12.791	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.849	0.944	9.130	0.389	0.389	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.935	0.965	8.940	-0.281	-0.281	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.023	0.011	13.239	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.025	0.010	14.898	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	41	GLY	0	-0.078	-0.029	12.309	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.037	0.016	11.932	0.031	0.031	0.000	0.000	0.000	0.000
38	A	43	HIS	0	0.012	-0.007	10.088	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	44	ILE	0	0.060	0.038	11.855	0.083	0.083	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.021	-0.010	14.037	0.002	0.002	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.953	0.972	16.611	0.297	0.297	0.000	0.000	0.000	0.000
42	A	47	VAL	0	-0.020	-0.014	18.293	0.024	0.024	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.002	0.019	22.088	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.020	-0.028	24.085	0.008	0.008	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.041	-0.028	26.965	0.011	0.011	0.000	0.000	0.000	0.000
46	A	51	PRO	0	0.055	0.021	30.242	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	52	GLN	0	-0.007	-0.009	31.656	0.004	0.004	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.007	0.003	27.051	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.915	0.963	31.530	0.068	0.068	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.037	-0.025	34.381	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.023	-0.008	29.423	0.003	0.003	0.000	0.000	0.000	0.000
52	A	57	TYR	0	-0.042	-0.042	28.449	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.810	0.917	34.588	0.073	0.073	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.017	0.001	36.797	0.003	0.003	0.000	0.000	0.000	0.000
55	A	60	ALA	0	0.022	0.025	35.758	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	61	TYR	0	0.023	-0.013	28.415	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.009	0.014	31.945	0.000	0.000	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.009	0.002	25.536	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	VAL	0	-0.005	0.007	28.819	0.004	0.004	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.009	-0.026	24.243	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	66	CYS	0	-0.036	0.004	25.322	0.007	0.007	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.037	0.004	24.291	0.007	0.007	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.045	-0.003	22.413	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.033	-0.060	19.620	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.019	0.033	20.509	0.011	0.011	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.007	-0.013	20.380	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.006	0.005	20.423	0.015	0.015	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.026	-0.005	21.703	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.002	0.002	23.555	0.017	0.017	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.003	0.008	25.461	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.003	-0.012	24.628	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	77	GLN	0	-0.030	-0.021	27.166	0.002	0.002	0.000	0.000	0.000	0.000
73	A	78	ASN	0	-0.003	-0.007	28.603	0.016	0.016	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.001	0.006	29.465	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.802	-0.917	30.624	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.032	-0.018	30.251	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.765	-0.867	25.256	-0.155	-0.155	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.014	0.007	24.693	0.011	0.011	0.000	0.000	0.000	0.000
79	A	84	ASN	0	0.028	0.031	20.956	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.032	-0.004	19.797	0.020	0.020	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.017	0.004	15.277	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	87	MET	0	0.024	0.020	15.007	0.046	0.046	0.000	0.000	0.000	0.000
83	A	88	PHE	0	-0.020	-0.022	15.562	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.007	-0.007	14.073	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	90	CYS	0	0.014	0.003	16.964	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.002	0.001	18.971	0.015	0.015	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.957	-0.976	15.868	0.014	0.014	0.000	0.000	0.000	0.000
88	A	93	ILE	0	-0.021	-0.024	12.677	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.977	1.003	16.141	0.023	0.023	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.033	-0.006	16.894	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.064	0.016	19.631	0.007	0.007	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.970	0.982	22.326	0.060	0.060	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.040	-0.031	23.242	0.009	0.009	0.000	0.000	0.000	0.000
94	A	99	GLN	0	0.005	0.028	22.913	0.010	0.010	0.000	0.000	0.000	0.000
95	A	100	MET	0	0.029	0.019	24.837	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.024	-0.005	19.501	0.002	0.002	0.000	0.000	0.000	0.000
97	A	102	PHE	0	0.010	-0.019	22.086	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.039	0.014	25.806	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	THR	0	-0.022	-0.002	28.290	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.886	0.963	30.739	0.063	0.063	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.001	0.002	34.163	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	107	TRP	0	-0.099	-0.068	35.663	0.006	0.006	0.000	0.000	0.000	0.000
103	A	108	ARG	0	0.028	0.013	39.420	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )