FMO DATABASE

FMODB ID: 6Y72Z

Calculation Name: 1TIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TIJ

Chain ID: A

ChEMBL ID:

UniProt ID: P01034

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-674286.994973
FMO2-HF: Nuclear repulsion	628374.447026
FMO2-HF: Total energy	-45912.547947
FMO2-MP2: Total energy	-46042.704373

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:PRO)

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

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.
-2.735	0.528	0.083	-1.261	-2.088	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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	LEU	0	0.001	-0.015	3.818	-1.779	0.457	-0.022	-1.013	-1.201	0.003
4	A	10	VAL	0	0.041	0.017	5.624	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	11	GLY	0	-0.006	-0.006	8.572	0.027	0.027	0.000	0.000	0.000	0.000
6	A	12	GLY	0	0.021	0.029	9.752	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	13	PRO	0	-0.067	-0.039	10.714	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	14	MET	0	0.015	0.009	8.253	0.015	0.015	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.919	-0.965	12.962	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.050	-0.018	12.804	0.000	0.000	0.000	0.000	0.000	0.000
11	A	17	SER	0	0.076	0.056	14.311	0.007	0.007	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.025	-0.005	16.658	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.980	-1.020	18.565	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.892	-0.953	12.464	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	21	GLU	-1	-0.822	-0.910	15.004	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.011	0.010	13.065	0.006	0.006	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.016	0.008	14.039	0.010	0.010	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.950	0.981	16.130	0.068	0.068	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.896	0.948	15.753	0.115	0.115	0.000	0.000	0.000	0.000
20	A	26	ALA	0	-0.023	-0.007	15.683	0.006	0.006	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.029	-0.013	17.708	0.007	0.007	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.880	-0.950	20.865	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.080	-0.042	19.614	0.002	0.002	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.025	0.017	21.442	0.004	0.004	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.003	-0.003	23.096	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.012	0.012	25.170	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.865	-0.943	23.525	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.037	-0.017	26.542	0.003	0.003	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.047	-0.047	28.467	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.787	0.900	26.302	0.041	0.041	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.013	-0.002	30.512	0.001	0.001	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.017	0.011	32.209	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	ASN	0	-0.041	-0.018	34.383	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.797	-0.906	37.372	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.057	-0.007	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	TYR	0	-0.077	-0.061	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	HIS	0	-0.038	-0.004	30.828	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.037	0.015	32.280	0.002	0.002	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.946	0.964	29.896	0.027	0.027	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.025	0.016	26.422	0.002	0.002	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.006	0.017	28.432	0.000	0.000	0.000	0.000	0.000	0.000
42	A	48	GLN	0	0.026	-0.017	27.147	0.001	0.001	0.000	0.000	0.000	0.000
43	A	49	VAL	0	-0.022	0.017	21.028	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.024	0.009	24.143	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.951	0.971	20.020	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.030	0.004	17.419	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.957	0.997	14.623	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.923	0.987	8.352	0.134	0.134	0.000	0.000	0.000	0.000
49	A	55	GLN	0	0.005	-0.045	8.988	0.018	0.018	0.000	0.000	0.000	0.000
50	A	56	ILE	0	-0.042	-0.024	3.148	-0.747	-0.039	0.085	-0.181	-0.613	0.000
51	A	57	VAL	0	0.034	0.063	5.982	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.007	0.009	3.396	-0.264	0.025	0.021	-0.062	-0.249	0.000
53	A	59	GLY	0	0.024	0.004	4.801	-0.037	-0.007	-0.001	-0.005	-0.025	0.000
54	A	60	VAL	0	-0.031	-0.011	6.381	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	61	ASN	0	0.025	0.013	8.408	0.047	0.047	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.032	-0.015	10.450	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.026	-0.005	12.112	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.049	-0.013	16.690	0.006	0.006	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.796	-0.886	19.454	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.055	-0.035	22.764	0.005	0.005	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.846	-0.900	25.275	0.002	0.002	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.042	-0.041	26.783	0.003	0.003	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.024	0.003	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.889	0.948	33.274	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.025	-0.003	33.811	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.013	0.005	36.701	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	73	CYS	0	-0.089	-0.007	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	74	THR	0	0.006	0.000	38.419	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.974	0.956	34.263	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.037	-0.018	36.822	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	GLN	0	0.023	0.035	37.891	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.006	0.002	37.048	0.000	0.000	0.000	0.000	0.000	0.000
73	A	79	ASN	0	0.039	0.018	36.438	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.007	-0.026	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.864	-0.920	32.925	0.022	0.022	0.000	0.000	0.000	0.000
76	A	82	ASN	0	-0.055	-0.035	34.229	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.045	0.023	35.029	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	PHE	0	0.007	0.007	31.414	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	86	HIS	0	-0.031	-0.027	37.394	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.854	-0.934	40.629	0.008	0.008	0.000	0.000	0.000	0.000
81	A	88	GLN	0	0.004	0.002	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.025	-0.026	45.002	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	HIS	0	0.032	0.024	44.983	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.004	-0.006	43.581	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.881	0.965	40.622	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.936	0.969	33.349	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	94	LYS	1	0.908	0.951	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.031	-0.025	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	96	PHE	0	0.021	0.036	28.670	0.002	0.002	0.000	0.000	0.000	0.000
90	A	97	CYS	0	-0.046	-0.031	26.099	0.000	0.000	0.000	0.000	0.000	0.000
91	A	98	SER	0	0.072	0.046	22.417	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.056	-0.026	20.820	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.038	0.012	15.907	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.039	-0.032	15.399	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	TYR	0	-0.002	0.016	11.082	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.035	-0.005	11.382	0.013	0.013	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.014	0.020	9.563	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.006	-0.021	7.959	0.006	0.006	0.000	0.000	0.000	0.000
99	A	106	TRP	0	0.020	0.044	9.508	0.006	0.006	0.000	0.000	0.000	0.000
100	A	107	GLN	0	-0.025	-0.038	11.188	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.016	0.024	13.256	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	THR	0	-0.067	-0.030	14.236	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	110	MET	0	0.030	-0.006	14.485	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	THR	0	-0.022	0.005	16.610	0.001	0.001	0.000	0.000	0.000	0.000
105	A	112	LEU	0	0.039	0.003	18.040	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	113	SER	0	-0.016	-0.001	17.238	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.925	0.963	19.179	0.055	0.055	0.000	0.000	0.000	0.000
108	A	115	SER	0	-0.020	-0.006	21.770	0.002	0.002	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.017	0.011	24.341	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	118	GLN	0	0.027	0.022	29.579	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.930	-0.965	32.698	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.035	-0.023	34.667	0.000	0.000	0.000	0.000	0.000	0.000

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