FMO DATABASE

FMODB ID: XR38P

Calculation Name: 1TG0-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TG0

Chain ID: A

ChEMBL ID:

UniProt ID: P47068

Base Structure: X-ray

Registration Date: 2017-11-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	67
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-402104.810831
FMO2-HF: Nuclear repulsion	375725.636616
FMO2-HF: Total energy	-26379.174215
FMO2-MP2: Total energy	-26458.060154

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
-0.299	0.652	-0.013	-0.429	-0.509	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.039

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	2	PRO	0	-0.039	-0.003	3.838	0.747	1.698	-0.013	-0.429	-0.509	-0.001
4	A	3	GLU	-1	-0.936	-0.968	7.000	-0.194	-0.194	0.000	0.000	0.000	0.000
5	A	4	VAL	0	-0.045	0.017	8.922	0.002	0.002	0.000	0.000	0.000	0.000
6	A	5	PRO	0	-0.026	-0.022	11.822	0.075	0.075	0.000	0.000	0.000	0.000
7	A	6	PHE	0	-0.016	-0.027	9.136	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.887	0.945	13.236	0.315	0.315	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.007	0.008	12.154	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.017	0.010	14.827	0.069	0.069	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.010	0.019	17.237	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	11	GLN	0	-0.049	-0.039	16.908	0.050	0.050	0.000	0.000	0.000	0.000
13	A	12	PHE	0	-0.047	-0.027	19.831	0.043	0.043	0.000	0.000	0.000	0.000
14	A	13	PRO	0	-0.008	0.008	21.914	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	14	TYR	0	-0.035	-0.030	21.417	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.817	0.898	23.589	0.132	0.132	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.070	-0.061	25.231	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.910	-0.949	27.555	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.087	-0.038	25.301	0.014	0.014	0.000	0.000	0.000	0.000
20	A	19	GLH	0	-0.063	-0.057	27.227	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.852	-0.908	24.131	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.808	-0.873	22.711	-0.177	-0.177	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.054	0.007	20.221	0.008	0.008	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.012	-0.017	22.658	0.007	0.007	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.032	0.017	19.213	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.842	-0.917	24.842	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.836	0.898	23.516	0.156	0.156	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.899	-0.953	22.490	-0.159	-0.159	0.000	0.000	0.000	0.000
29	A	28	GLN	0	-0.084	-0.022	22.222	0.011	0.011	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.891	-0.934	19.035	-0.280	-0.280	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.017	-0.005	17.482	0.027	0.027	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.018	-0.010	16.730	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.010	0.001	11.634	0.039	0.039	0.000	0.000	0.000	0.000
34	A	33	THR	0	0.015	-0.022	14.302	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.023	-0.007	13.409	0.024	0.024	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.002	-0.009	7.975	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.932	-0.947	11.231	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.816	-0.918	11.643	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.098	-0.065	9.334	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.970	-0.981	10.378	-0.282	-0.282	0.000	0.000	0.000	0.000
41	A	40	TRP	0	-0.022	-0.009	13.200	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.090	-0.108	8.086	0.043	0.043	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.038	0.024	13.871	0.059	0.059	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.007	-0.019	15.862	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.878	-0.933	18.062	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.048	-0.057	20.676	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.032	0.003	23.364	0.017	0.017	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.785	-0.897	26.961	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.059	-0.061	29.209	0.005	0.005	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.099	-0.041	32.278	0.010	0.010	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.037	-0.006	31.753	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.933	-0.956	31.137	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.063	-0.038	24.991	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.038	-0.006	25.435	0.009	0.009	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.901	-0.987	21.990	-0.176	-0.176	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.045	0.029	21.214	0.018	0.018	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.014	-0.001	18.233	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	57	PHE	0	-0.024	-0.014	15.429	0.014	0.014	0.000	0.000	0.000	0.000
59	A	58	PRO	0	0.027	0.021	15.944	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.870	0.944	7.476	1.017	1.017	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.049	-0.024	13.067	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	61	PHE	0	-0.031	-0.018	14.459	0.036	0.036	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.022	0.003	13.104	0.044	0.044	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.021	-0.005	12.762	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.019	0.001	8.363	0.033	0.033	0.000	0.000	0.000	0.000
66	A	65	GLN	0	-0.025	-0.013	11.780	0.088	0.088	0.000	0.000	0.000	0.000
67	A	66	GLY	-1	-0.964	-0.973	12.950	-0.470	-0.470	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)