FMO DATABASE

FMODB ID: MM72Z

Calculation Name: 1TIG-A-Xray310

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: 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:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-626300.354739
FMO2-HF: Nuclear repulsion	591114.219139
FMO2-HF: Total energy	-35186.1356
FMO2-MP2: Total energy	-35288.890623

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:82:ACE )

Summations of interaction energy for fragment #1(A:82: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.
5.384	-0.412	14.073	-4.005	-4.272	-0.029

Interaction energy analysis for fragmet #1(A:82:ACE )

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 : -0.015

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	84	ASN	0	-0.105	-0.049	3.753	1.022	1.990	-0.001	-0.443	-0.524	0.000
4	A	85	VAL	0	0.031	0.013	5.655	-0.204	-0.204	0.000	0.000	0.000	0.000
5	A	86	LYS	1	0.907	0.961	6.590	0.179	0.179	0.000	0.000	0.000	0.000
6	A	87	GLU	-1	-0.852	-0.909	9.337	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	88	VAL	0	-0.016	-0.001	12.478	0.050	0.050	0.000	0.000	0.000	0.000
8	A	89	ARG	1	0.858	0.909	15.018	0.045	0.045	0.000	0.000	0.000	0.000
9	A	90	LEU	0	0.009	-0.006	18.181	0.017	0.017	0.000	0.000	0.000	0.000
10	A	91	SER	0	0.009	0.002	21.400	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	92	PRO	0	0.000	-0.023	25.176	0.000	0.000	0.000	0.000	0.000	0.000
12	A	93	THR	0	0.011	-0.011	27.655	0.000	0.000	0.000	0.000	0.000	0.000
13	A	94	ILE	0	-0.095	-0.009	22.468	0.003	0.003	0.000	0.000	0.000	0.000
14	A	95	GLU	-1	-0.851	-0.922	26.906	0.007	0.007	0.000	0.000	0.000	0.000
15	A	96	GLU	-1	-0.772	-0.875	26.251	0.018	0.018	0.000	0.000	0.000	0.000
16	A	97	HIS	0	0.047	0.016	25.051	0.001	0.001	0.000	0.000	0.000	0.000
17	A	98	ASP	-1	-0.821	-0.914	22.808	0.015	0.015	0.000	0.000	0.000	0.000
18	A	99	PHE	0	0.006	-0.003	21.077	0.001	0.001	0.000	0.000	0.000	0.000
19	A	100	ASN	0	0.058	0.026	20.361	0.000	0.000	0.000	0.000	0.000	0.000
20	A	101	THR	0	-0.086	-0.045	19.438	0.017	0.017	0.000	0.000	0.000	0.000
21	A	102	LYS	1	0.810	0.902	17.170	0.013	0.013	0.000	0.000	0.000	0.000
22	A	103	LEU	0	0.033	0.028	15.740	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	104	ARG	1	0.964	0.985	15.149	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	105	ASN	0	-0.036	-0.033	13.355	0.059	0.059	0.000	0.000	0.000	0.000
25	A	106	ALA	0	0.020	0.006	11.301	0.031	0.031	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.879	0.900	10.292	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	108	LYS	1	0.920	0.975	9.410	-0.317	-0.317	0.000	0.000	0.000	0.000
28	A	109	PHE	0	-0.018	-0.040	6.931	0.188	0.188	0.000	0.000	0.000	0.000
29	A	110	LEU	0	0.055	0.033	5.437	0.162	0.162	0.000	0.000	0.000	0.000
30	A	111	GLU	-1	-0.888	-0.950	6.423	0.549	0.549	0.000	0.000	0.000	0.000
31	A	112	LYS	1	0.712	0.875	4.963	-0.772	-0.772	0.000	0.000	0.000	0.000
32	A	113	GLY	0	0.101	0.057	2.349	2.587	2.544	2.010	-0.803	-1.164	-0.004
33	A	114	ASP	-1	-0.839	-0.899	2.325	0.823	-5.910	12.023	-2.855	-2.435	-0.025
34	A	115	LYS	1	0.915	0.940	3.371	1.681	1.643	0.040	0.117	-0.118	0.000
35	A	116	VAL	0	-0.041	-0.019	6.825	0.137	0.137	0.000	0.000	0.000	0.000
36	A	117	LYS	1	0.954	0.994	9.875	0.225	0.225	0.000	0.000	0.000	0.000
37	A	118	ALA	0	-0.004	0.004	13.122	0.039	0.039	0.000	0.000	0.000	0.000
38	A	119	THR	0	0.000	-0.023	15.947	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	120	ILE	0	0.040	0.049	18.986	0.017	0.017	0.000	0.000	0.000	0.000
40	A	121	ARG	1	0.945	0.973	22.668	0.081	0.081	0.000	0.000	0.000	0.000
41	A	122	PHE	0	0.016	-0.004	24.993	0.008	0.008	0.000	0.000	0.000	0.000
42	A	123	LYS	1	0.920	0.964	26.940	0.043	0.043	0.000	0.000	0.000	0.000
43	A	124	GLY	0	0.066	0.028	31.514	0.002	0.002	0.000	0.000	0.000	0.000
44	A	125	ARG	1	0.945	0.960	33.556	0.046	0.046	0.000	0.000	0.000	0.000
45	A	126	ALA	0	0.066	0.045	34.439	0.001	0.001	0.000	0.000	0.000	0.000
46	A	127	ILE	0	0.039	0.007	35.067	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	128	THR	0	0.064	0.050	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	129	HIS	0	-0.041	-0.031	30.586	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	130	LYS	1	0.951	0.980	28.207	0.062	0.062	0.000	0.000	0.000	0.000
50	A	131	GLU	-1	-0.844	-0.930	28.739	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	132	ILE	0	0.004	0.013	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	133	GLY	0	-0.015	-0.015	25.721	0.000	0.000	0.000	0.000	0.000	0.000
53	A	134	GLN	0	-0.051	-0.033	24.406	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	135	ARG	1	0.979	0.992	24.655	0.027	0.027	0.000	0.000	0.000	0.000
55	A	136	VAL	0	-0.002	0.008	22.243	0.004	0.004	0.000	0.000	0.000	0.000
56	A	137	LEU	0	-0.032	-0.030	19.049	0.002	0.002	0.000	0.000	0.000	0.000
57	A	138	ASP	-1	-0.815	-0.917	20.147	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	139	ARG	1	0.828	0.908	21.856	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	140	LEU	0	-0.042	-0.030	15.621	0.009	0.009	0.000	0.000	0.000	0.000
60	A	141	SER	0	-0.006	-0.018	16.985	0.002	0.002	0.000	0.000	0.000	0.000
61	A	142	GLU	-1	-0.935	-0.960	17.735	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	143	ALA	0	-0.012	-0.002	18.896	0.011	0.011	0.000	0.000	0.000	0.000
63	A	144	CYS	0	-0.069	-0.039	13.710	0.026	0.026	0.000	0.000	0.000	0.000
64	A	145	ALA	0	0.056	0.040	14.721	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	146	ASP	-1	-0.800	-0.846	16.241	0.072	0.072	0.000	0.000	0.000	0.000
66	A	147	ILE	0	0.008	0.007	11.026	0.003	0.003	0.000	0.000	0.000	0.000
67	A	148	ALA	0	-0.013	-0.007	10.931	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	149	VAL	0	-0.015	-0.006	11.844	0.030	0.030	0.000	0.000	0.000	0.000
69	A	150	VAL	0	0.007	-0.007	13.198	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	151	GLU	-1	-0.858	-0.902	11.506	-0.640	-0.640	0.000	0.000	0.000	0.000
71	A	152	THR	0	-0.064	-0.043	14.865	0.016	0.016	0.000	0.000	0.000	0.000
72	A	153	ALA	0	0.059	0.023	17.345	0.008	0.008	0.000	0.000	0.000	0.000
73	A	154	PRO	0	-0.020	-0.011	20.014	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	155	LYS	1	0.958	1.001	20.724	0.167	0.167	0.000	0.000	0.000	0.000
75	A	156	MET	0	-0.023	-0.014	22.854	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	157	ASP	-1	-0.916	-0.962	22.137	-0.152	-0.152	0.000	0.000	0.000	0.000
77	A	158	GLY	0	0.042	0.025	24.625	0.004	0.004	0.000	0.000	0.000	0.000
78	A	159	ARG	1	0.812	0.891	27.368	0.061	0.061	0.000	0.000	0.000	0.000
79	A	160	ASN	0	0.010	-0.008	22.679	0.015	0.015	0.000	0.000	0.000	0.000
80	A	161	MET	0	0.002	0.020	23.013	0.000	0.000	0.000	0.000	0.000	0.000
81	A	162	PHE	0	-0.031	-0.025	17.007	0.004	0.004	0.000	0.000	0.000	0.000
82	A	163	LEU	0	0.064	0.043	15.832	0.007	0.007	0.000	0.000	0.000	0.000
83	A	164	VAL	0	-0.018	-0.019	11.600	0.002	0.002	0.000	0.000	0.000	0.000
84	A	165	LEU	0	0.008	0.010	11.417	0.023	0.023	0.000	0.000	0.000	0.000
85	A	166	ALA	0	0.027	0.006	8.540	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	167	PRO	0	0.012	0.018	4.975	0.112	0.112	0.000	0.000	0.000	0.000
87	A	168	LYS	1	0.832	0.905	8.199	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	169	ASN	0	-0.035	-0.009	8.951	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	170	ASP	-1	-0.912	-0.958	4.036	-0.540	-0.510	0.001	-0.019	-0.012	0.000
90	A	171	NME	0	-0.012	0.005	4.614	0.035	0.055	0.000	-0.002	-0.019	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:ACE )