FMO DATABASE

FMODB ID: R5MN8

Calculation Name: 1TIG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TIG

Chain ID: A

ChEMBL ID:

UniProt ID: P03000

Base Structure: X-ray

Registration Date: 2023-03-13

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-621302.347751
FMO2-HF: Nuclear repulsion	586286.636772
FMO2-HF: Total energy	-35015.710978
FMO2-MP2: Total energy	-35117.897655

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:83:ILE)

Summations of interaction energy for fragment #1(A:83:ILE)

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.
-3.831	-2.664	7.682	-3.825	-5.024	-0.027

Interaction energy analysis for fragmet #1(A:83:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.043

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	85	VAL	0	0.019	0.005	3.685	-2.101	-0.178	-0.008	-0.950	-0.966	0.005
4	A	86	LYS	1	0.854	0.947	5.225	1.424	1.424	0.000	0.000	0.000	0.000
5	A	87	GLU	-1	-0.817	-0.888	8.495	-0.284	-0.284	0.000	0.000	0.000	0.000
6	A	88	VAL	0	-0.014	0.000	12.139	0.053	0.053	0.000	0.000	0.000	0.000
7	A	89	ARG	1	0.865	0.920	14.547	0.292	0.292	0.000	0.000	0.000	0.000
8	A	90	LEU	0	0.013	-0.003	17.444	0.017	0.017	0.000	0.000	0.000	0.000
9	A	91	SER	0	0.006	-0.001	20.841	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	92	PRO	0	0.000	-0.017	24.587	0.001	0.001	0.000	0.000	0.000	0.000
11	A	93	THR	0	-0.002	-0.011	26.909	0.003	0.003	0.000	0.000	0.000	0.000
12	A	94	ILE	0	-0.073	-0.007	22.497	0.002	0.002	0.000	0.000	0.000	0.000
13	A	95	GLU	-1	-0.858	-0.920	26.689	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	96	GLU	-1	-0.732	-0.832	26.448	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	97	HIS	0	0.025	0.006	25.667	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	98	ASP	-1	-0.786	-0.896	22.755	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	99	PHE	0	0.000	-0.002	20.932	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	100	ASN	0	0.027	0.000	20.717	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	101	THR	0	-0.036	-0.014	20.196	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	102	LYS	1	0.774	0.873	17.558	0.154	0.154	0.000	0.000	0.000	0.000
21	A	103	LEU	0	0.018	0.023	16.104	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	104	ARG	1	0.941	0.974	15.853	0.089	0.089	0.000	0.000	0.000	0.000
23	A	105	ASN	0	-0.043	-0.037	14.148	0.014	0.014	0.000	0.000	0.000	0.000
24	A	106	ALA	0	0.022	0.010	11.696	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	107	ARG	1	0.892	0.916	10.895	0.001	0.001	0.000	0.000	0.000	0.000
26	A	108	LYS	1	0.934	0.982	10.813	0.265	0.265	0.000	0.000	0.000	0.000
27	A	109	PHE	0	-0.042	-0.051	7.514	0.075	0.075	0.000	0.000	0.000	0.000
28	A	110	LEU	0	0.056	0.036	6.684	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	111	GLU	-1	-0.871	-0.949	7.638	0.218	0.218	0.000	0.000	0.000	0.000
30	A	112	LYS	1	0.728	0.878	6.594	0.045	0.045	0.000	0.000	0.000	0.000
31	A	113	GLY	0	0.094	0.062	4.703	0.349	0.424	-0.001	-0.018	-0.055	0.000
32	A	114	ASP	-1	-0.826	-0.902	2.057	-7.473	-8.430	7.683	-3.057	-3.669	-0.032
33	A	115	LYS	1	0.865	0.902	3.270	1.959	2.085	0.008	0.200	-0.334	0.000
34	A	116	VAL	0	-0.040	-0.022	5.453	0.007	0.007	0.000	0.000	0.000	0.000
35	A	117	LYS	1	0.938	0.991	8.874	0.486	0.486	0.000	0.000	0.000	0.000
36	A	118	ALA	0	-0.003	0.003	11.698	0.019	0.019	0.000	0.000	0.000	0.000
37	A	119	THR	0	-0.030	-0.051	14.911	0.021	0.021	0.000	0.000	0.000	0.000
38	A	120	ILE	0	0.040	0.047	17.765	0.013	0.013	0.000	0.000	0.000	0.000
39	A	121	ARG	1	0.977	0.988	20.938	0.188	0.188	0.000	0.000	0.000	0.000
40	A	122	PHE	0	0.035	0.020	23.729	0.009	0.009	0.000	0.000	0.000	0.000
41	A	123	LYS	1	0.889	0.941	25.837	0.129	0.129	0.000	0.000	0.000	0.000
42	A	124	GLY	0	0.076	0.038	30.323	0.003	0.003	0.000	0.000	0.000	0.000
43	A	125	ARG	1	0.940	0.954	32.169	0.077	0.077	0.000	0.000	0.000	0.000
44	A	126	ALA	0	0.062	0.045	33.244	0.004	0.004	0.000	0.000	0.000	0.000
45	A	127	ILE	0	0.046	0.007	33.720	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	128	THR	0	0.033	0.021	33.002	0.000	0.000	0.000	0.000	0.000	0.000
47	A	129	HIS	0	-0.050	-0.031	29.249	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	130	LYS	1	0.940	0.973	26.869	0.092	0.092	0.000	0.000	0.000	0.000
49	A	131	GLU	-1	-0.797	-0.897	27.431	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	132	ILE	0	0.004	0.000	27.248	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	133	GLY	0	-0.013	-0.011	24.709	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	134	GLN	0	-0.060	-0.047	23.373	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	135	ARG	1	0.986	0.995	23.683	0.071	0.071	0.000	0.000	0.000	0.000
54	A	136	VAL	0	-0.002	0.008	21.642	0.000	0.000	0.000	0.000	0.000	0.000
55	A	137	LEU	0	-0.025	-0.024	17.913	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	138	ASP	-1	-0.808	-0.909	19.413	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	139	ARG	1	0.838	0.898	21.341	0.090	0.090	0.000	0.000	0.000	0.000
58	A	140	LEU	0	-0.041	-0.028	15.414	0.002	0.002	0.000	0.000	0.000	0.000
59	A	141	SER	0	0.042	-0.001	16.458	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	142	GLU	-1	-0.986	-0.980	17.422	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	143	ALA	0	-0.022	-0.009	19.120	0.012	0.012	0.000	0.000	0.000	0.000
62	A	144	CYS	0	-0.066	-0.035	13.828	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	145	ALA	0	0.048	0.034	14.888	0.004	0.004	0.000	0.000	0.000	0.000
64	A	146	ASP	-1	-0.802	-0.852	16.871	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	147	ILE	0	-0.013	0.000	11.779	0.020	0.020	0.000	0.000	0.000	0.000
66	A	148	ALA	0	-0.007	0.000	11.279	0.002	0.002	0.000	0.000	0.000	0.000
67	A	149	VAL	0	-0.003	0.000	11.194	0.035	0.035	0.000	0.000	0.000	0.000
68	A	150	VAL	0	0.008	-0.004	12.121	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	151	GLU	-1	-0.824	-0.874	9.161	-0.470	-0.470	0.000	0.000	0.000	0.000
70	A	152	THR	0	-0.064	-0.045	13.062	0.019	0.019	0.000	0.000	0.000	0.000
71	A	153	ALA	0	0.060	0.026	15.423	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	154	PRO	0	-0.015	-0.007	18.371	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	155	LYS	1	0.907	0.972	18.207	0.216	0.216	0.000	0.000	0.000	0.000
74	A	156	MET	0	-0.022	-0.011	21.036	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	157	ASP	-1	-0.917	-0.954	19.570	-0.221	-0.221	0.000	0.000	0.000	0.000
76	A	158	GLY	0	0.051	0.032	22.524	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	159	ARG	1	0.800	0.886	25.560	0.115	0.115	0.000	0.000	0.000	0.000
78	A	160	ASN	0	-0.010	-0.024	21.066	0.001	0.001	0.000	0.000	0.000	0.000
79	A	161	MET	0	0.008	0.020	21.523	0.010	0.010	0.000	0.000	0.000	0.000
80	A	162	PHE	0	-0.007	-0.021	15.175	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	163	LEU	0	0.064	0.046	14.716	0.028	0.028	0.000	0.000	0.000	0.000
82	A	164	VAL	0	-0.021	-0.022	9.742	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	165	LEU	0	0.005	0.012	10.706	0.076	0.076	0.000	0.000	0.000	0.000
84	A	166	ALA	0	0.025	0.006	7.312	-0.240	-0.240	0.000	0.000	0.000	0.000
85	A	167	PRO	0	0.019	0.022	5.049	0.022	0.022	0.000	0.000	0.000	0.000
86	A	168	LYS	1	0.827	0.890	8.213	0.068	0.068	0.000	0.000	0.000	0.000
87	A	169	ASN	0	-0.039	-0.012	10.217	0.008	0.008	0.000	0.000	0.000	0.000
88	A	170	ASP	-1	-0.929	-0.955	6.179	1.189	1.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:ILE)