FMO DATABASE

FMODB ID: 53VLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-772378.185668
FMO2-HF: Nuclear repulsion	731441.569491
FMO2-HF: Total energy	-40936.616177
FMO2-MP2: Total energy	-41054.232145

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.
-2.769	-1.599	-0.014	-0.552	-0.604	0.002

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 : 0.006 / q_NPA : -0.013

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	9	PRO	0	0.052	0.038	3.800	-1.283	-0.113	-0.014	-0.552	-0.604	0.002
4	A	10	ASP	-1	-0.847	-0.917	6.502	-0.512	-0.512	0.000	0.000	0.000	0.000
5	A	11	ILE	0	-0.022	-0.003	9.149	0.042	0.042	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.017	0.016	12.326	0.005	0.005	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.017	-0.005	15.331	0.039	0.039	0.000	0.000	0.000	0.000
8	A	14	ASN	0	-0.027	-0.025	18.687	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.021	0.021	22.140	0.013	0.013	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.041	-0.025	24.754	0.004	0.004	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.004	-0.004	28.208	0.003	0.003	0.000	0.000	0.000	0.000
12	A	18	ASN	0	-0.044	-0.025	30.883	0.003	0.003	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.023	-0.020	32.182	0.000	0.000	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.925	-0.956	35.178	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.829	-0.920	34.999	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.789	-0.879	34.488	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.146	-0.082	34.425	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	24	VAL	0	-0.003	-0.006	29.856	0.003	0.003	0.000	0.000	0.000	0.000
19	A	25	LEU	0	-0.047	0.001	27.106	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	26	ASP	-1	-0.705	-0.849	26.407	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	27	PHE	0	0.005	-0.007	21.008	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.014	-0.010	22.063	0.008	0.008	0.000	0.000	0.000	0.000
23	A	29	ILE	0	-0.030	-0.015	17.260	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.879	-0.920	17.745	-0.251	-0.251	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.807	-0.906	16.308	-0.229	-0.229	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-1.001	-0.985	16.584	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	33	TYR	0	-0.047	-0.048	8.078	0.110	0.110	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.006	-0.025	13.739	0.072	0.072	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.039	-0.028	8.148	0.063	0.063	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.978	1.009	12.522	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.850	0.922	7.392	-0.889	-0.889	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.940	0.963	11.272	-0.943	-0.943	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.024	0.014	13.636	0.079	0.079	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.016	0.007	14.283	0.015	0.015	0.000	0.000	0.000	0.000
35	A	41	GLY	0	-0.050	-0.019	10.694	0.089	0.089	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.013	0.010	9.577	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	43	HIS	0	0.023	0.018	7.846	0.309	0.309	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.053	0.033	7.322	0.046	0.046	0.000	0.000	0.000	0.000
39	A	45	ILE	0	-0.027	-0.015	9.959	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.894	0.941	11.502	0.622	0.622	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.015	-0.011	14.369	0.014	0.014	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.015	0.022	18.139	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.014	-0.041	20.108	0.016	0.016	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.033	-0.020	22.871	0.005	0.005	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.046	0.017	26.218	0.005	0.005	0.000	0.000	0.000	0.000
46	A	52	GLN	0	0.003	-0.011	27.844	0.007	0.007	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.002	0.011	23.146	0.007	0.007	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.922	0.959	27.461	0.060	0.060	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.034	-0.028	30.280	0.005	0.005	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.031	-0.011	25.240	0.006	0.006	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.030	-0.030	24.249	0.007	0.007	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.746	0.872	30.433	0.047	0.047	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.029	-0.009	32.639	0.001	0.001	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.031	0.028	31.673	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	TYR	0	0.010	-0.011	24.081	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.011	0.008	28.219	0.005	0.005	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.008	-0.001	21.851	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.001	0.004	25.336	0.010	0.010	0.000	0.000	0.000	0.000
59	A	65	SER	0	-0.010	-0.027	21.480	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.039	0.000	22.498	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.045	0.009	22.183	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.051	-0.013	21.234	0.002	0.002	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.013	-0.046	17.153	0.031	0.031	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.015	0.037	17.929	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.017	-0.015	17.302	0.008	0.008	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.007	0.006	16.748	0.004	0.004	0.000	0.000	0.000	0.000
67	A	73	CYS	0	-0.023	-0.014	17.758	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	74	ASN	0	-0.008	0.004	19.563	0.020	0.020	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.023	0.021	21.322	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.006	-0.017	20.448	0.002	0.002	0.000	0.000	0.000	0.000
71	A	77	GLN	0	-0.029	-0.018	23.123	0.000	0.000	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.027	-0.021	24.552	0.011	0.011	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.025	0.017	25.385	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.768	-0.876	26.576	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	81	TYR	0	-0.033	-0.015	26.238	0.007	0.007	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.766	-0.855	21.165	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.016	0.007	20.567	0.020	0.020	0.000	0.000	0.000	0.000
78	A	84	ASN	0	0.030	0.030	16.940	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.041	0.002	15.635	0.025	0.025	0.000	0.000	0.000	0.000
80	A	86	ILE	0	-0.024	0.000	11.518	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	87	MET	0	0.020	0.019	12.571	0.013	0.013	0.000	0.000	0.000	0.000
82	A	88	PHE	0	-0.018	-0.022	12.507	0.051	0.051	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.004	-0.010	12.313	0.004	0.004	0.000	0.000	0.000	0.000
84	A	90	CYS	0	0.025	0.018	15.186	0.044	0.044	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.005	0.002	17.993	0.019	0.019	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.947	-0.972	15.526	0.232	0.232	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.022	-0.024	11.183	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.963	1.003	15.220	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.028	-0.002	14.790	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	96	ASN	0	0.066	0.026	17.947	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.873	0.910	20.256	0.176	0.176	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.018	-0.019	21.065	0.015	0.015	0.000	0.000	0.000	0.000
93	A	99	GLN	0	0.004	0.021	21.221	0.009	0.009	0.000	0.000	0.000	0.000
94	A	100	MET	0	0.007	0.016	22.162	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.007	-0.001	16.238	0.013	0.013	0.000	0.000	0.000	0.000
96	A	102	PHE	0	0.012	-0.019	18.405	0.022	0.022	0.000	0.000	0.000	0.000
97	A	103	GLN	0	0.017	-0.008	22.550	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	104	THR	0	-0.014	0.008	24.378	0.005	0.005	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.840	0.939	26.990	0.011	0.011	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.026	0.005	30.419	0.003	0.003	0.000	0.000	0.000	0.000
101	A	107	TRP	0	-0.059	-0.035	32.187	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.876	0.926	35.507	0.030	0.030	0.000	0.000	0.000	0.000

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