FMO DATABASE

FMODB ID: ZVL8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-674165.58804
FMO2-HF: Nuclear repulsion	628251.831479
FMO2-HF: Total energy	-45913.756561
FMO2-MP2: Total energy	-46043.767756

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.
-2.272	0.701	0.14	-1.1	-2.013	0.001

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 : 0.012 / q_NPA : -0.011

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	0.009	-0.001	3.818	-1.163	0.722	-0.020	-0.800	-1.066	0.001
4	A	10	VAL	0	0.050	0.020	5.660	0.015	0.015	0.000	0.000	0.000	0.000
5	A	11	GLY	0	0.003	0.004	8.635	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	12	GLY	0	0.041	0.031	9.771	0.022	0.022	0.000	0.000	0.000	0.000
7	A	13	PRO	0	-0.017	-0.004	10.730	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	14	MET	0	0.009	-0.001	7.817	0.001	0.001	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.789	-0.875	12.973	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.046	-0.015	12.966	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	17	SER	0	0.068	0.032	14.314	0.013	0.013	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.010	-0.006	16.656	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.832	-0.921	18.587	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.832	-0.905	12.035	-0.142	-0.142	0.000	0.000	0.000	0.000
15	A	21	GLU	-1	-0.789	-0.870	14.575	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.012	0.011	13.021	0.007	0.007	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.008	-0.004	14.002	0.010	0.010	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.869	0.936	16.128	0.070	0.070	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.895	0.925	15.925	0.081	0.081	0.000	0.000	0.000	0.000
20	A	26	ALA	0	-0.033	-0.012	15.637	0.006	0.006	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.027	-0.014	17.754	0.006	0.006	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.883	-0.951	20.865	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.083	-0.043	19.123	0.003	0.003	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.022	0.017	21.361	0.003	0.003	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.005	0.003	23.093	0.003	0.003	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.029	0.032	25.163	0.002	0.002	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.839	-0.917	23.580	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.038	-0.019	26.475	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.039	-0.024	28.442	0.002	0.002	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.789	0.877	26.084	0.024	0.024	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.020	-0.005	30.492	0.001	0.001	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.012	0.017	32.219	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	ASN	0	-0.054	-0.028	34.425	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.767	-0.914	37.599	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.090	-0.014	38.416	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	TYR	0	-0.091	-0.051	38.658	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	HIS	0	0.013	0.016	30.740	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.011	-0.004	32.476	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.894	0.927	29.892	0.024	0.024	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.024	0.016	26.382	0.001	0.001	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.001	0.018	28.433	0.000	0.000	0.000	0.000	0.000	0.000
42	A	48	GLN	0	0.023	-0.019	27.376	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	49	VAL	0	-0.008	0.014	21.031	0.001	0.001	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.002	-0.001	24.147	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.820	0.877	18.871	0.037	0.037	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.032	0.010	17.426	0.001	0.001	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.941	0.993	14.549	0.030	0.030	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.831	0.911	8.847	0.169	0.169	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.026	-0.045	8.965	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	56	ILE	0	-0.024	-0.023	3.017	-0.750	-0.023	0.110	-0.206	-0.632	0.000
51	A	57	VAL	0	0.025	0.048	6.068	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.006	0.005	3.156	-0.276	0.066	0.051	-0.089	-0.303	0.000
53	A	59	GLY	0	0.027	0.006	4.830	-0.084	-0.065	-0.001	-0.005	-0.012	0.000
54	A	60	VAL	0	-0.047	-0.019	6.138	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	61	ASN	0	0.026	0.019	8.448	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.020	-0.005	10.578	0.013	0.013	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.035	-0.001	12.286	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.039	-0.010	16.488	0.005	0.005	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.815	-0.886	19.422	0.024	0.024	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.047	-0.036	22.694	0.003	0.003	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.794	-0.867	25.275	0.021	0.021	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.046	-0.036	26.829	0.001	0.001	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.044	0.011	30.278	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.855	0.928	33.298	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.038	0.007	33.816	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.019	-0.018	36.733	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	73	CYS	0	-0.052	0.006	34.065	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.004	-0.007	38.464	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.975	0.967	34.543	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.027	-0.002	36.886	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	GLN	0	0.026	0.009	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	PRO	0	0.007	0.001	37.116	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	ASN	0	0.014	0.011	36.508	0.000	0.000	0.000	0.000	0.000	0.000
74	A	80	LEU	0	0.001	-0.012	32.967	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.884	-0.932	33.419	0.025	0.025	0.000	0.000	0.000	0.000
76	A	82	ASN	0	-0.053	-0.032	34.276	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.055	0.031	35.062	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	PHE	0	0.006	0.009	31.293	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	86	HIS	0	-0.014	-0.018	37.415	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.817	-0.911	40.650	0.016	0.016	0.000	0.000	0.000	0.000
81	A	88	GLN	0	-0.023	-0.022	43.257	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.024	-0.024	45.018	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	HIS	0	0.034	0.025	44.993	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.006	-0.002	43.392	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.876	0.962	40.600	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.867	0.926	33.852	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	94	LYS	1	0.846	0.917	34.046	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.016	-0.015	32.213	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	96	PHE	0	0.030	0.039	28.408	0.002	0.002	0.000	0.000	0.000	0.000
90	A	97	CYS	0	-0.060	-0.033	26.251	0.000	0.000	0.000	0.000	0.000	0.000
91	A	98	SER	0	0.067	0.034	22.348	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.056	-0.032	20.869	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.049	0.020	15.205	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.046	-0.031	15.821	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	102	TYR	0	0.016	0.021	10.593	0.009	0.009	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.034	-0.002	11.348	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.009	0.017	9.566	0.023	0.023	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.009	-0.017	8.014	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	106	TRP	0	0.008	0.018	9.536	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	107	GLN	0	-0.008	-0.017	11.236	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.022	0.030	13.274	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	109	THR	0	-0.031	-0.012	14.268	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	110	MET	0	-0.022	-0.028	14.487	0.012	0.012	0.000	0.000	0.000	0.000
104	A	111	THR	0	-0.012	0.006	16.601	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	112	LEU	0	0.024	-0.003	18.048	0.003	0.003	0.000	0.000	0.000	0.000
106	A	113	SER	0	-0.019	-0.001	17.318	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.915	0.949	18.955	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	115	SER	0	0.025	0.005	21.867	0.004	0.004	0.000	0.000	0.000	0.000
109	A	116	THR	0	-0.046	-0.014	24.426	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	GLN	0	0.012	0.019	29.606	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.856	-0.936	32.705	0.016	0.016	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.025	-0.008	34.586	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)