FMO DATABASE

FMODB ID: X1QZX

Calculation Name: 2HIN-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q37964

Base Structure: X-ray

Registration Date: 2017-11-22

Reference:

DOI:

Apendix: None

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-389016.369565
FMO2-HF: Nuclear repulsion	361890.582854
FMO2-HF: Total energy	-27125.786711
FMO2-MP2: Total energy	-27202.776476

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:1:MET)

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

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.
-290.322	-271.576	36.748	-21.267	-34.222	-0.25

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.683 / q_NPA : 0.859

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	3	PRO	0	0.069	0.031	3.064	-2.559	-0.201	0.131	-1.120	-1.367	-0.004
4	A	4	GLU	-1	-0.858	-0.945	4.823	-29.844	-29.726	-0.001	-0.004	-0.113	0.000
5	A	5	GLU	-1	-0.930	-0.960	2.478	-74.388	-69.813	3.077	-3.378	-4.274	-0.040
6	A	6	LEU	0	-0.003	0.013	3.329	3.163	3.836	0.025	-0.100	-0.598	0.000
7	A	7	VAL	0	0.011	-0.006	4.492	4.145	4.236	0.000	-0.013	-0.078	0.000
8	A	8	ARG	1	0.934	0.972	7.442	29.450	29.450	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.091	-0.042	6.220	2.342	2.342	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.020	0.011	6.658	1.838	1.838	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.050	-0.017	10.205	2.035	2.035	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.843	-0.933	12.291	-16.726	-16.726	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.004	11.075	-0.974	-0.974	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.938	-0.955	12.346	-15.050	-15.050	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.924	0.956	13.097	17.047	17.047	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.003	-0.004	8.255	-0.505	-0.505	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.029	-0.015	9.894	-0.820	-0.820	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.007	0.007	12.017	0.156	0.156	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.046	-0.021	10.351	0.303	0.303	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.058	-0.035	6.481	-0.798	-0.798	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.023	0.008	9.149	0.038	0.038	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.041	-0.015	10.389	0.442	0.442	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.030	0.011	13.271	0.305	0.305	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.093	0.019	13.525	-1.040	-1.040	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.014	-0.006	13.772	-0.678	-0.678	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.052	0.029	12.369	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.035	0.020	8.246	-1.321	-1.321	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.019	-0.020	10.028	-1.159	-1.159	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.024	-0.017	12.697	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.055	0.020	6.678	-1.939	-1.939	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.039	-0.026	8.394	-1.370	-1.370	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.053	-0.027	9.997	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.025	0.006	11.028	0.892	0.892	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.005	0.014	9.801	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-1.011	-1.032	6.879	-34.537	-34.537	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.024	0.008	2.425	3.255	4.035	1.437	-0.435	-1.781	-0.003
37	A	37	PRO	0	0.078	0.042	6.182	-4.118	-4.118	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.076	0.023	6.544	-2.594	-2.594	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.026	0.015	6.689	-1.773	-1.773	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.939	0.974	6.171	23.985	23.985	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.007	-0.018	2.108	-29.705	-29.205	8.245	-3.262	-5.483	-0.029
42	A	42	SER	0	0.007	0.006	2.464	-7.145	-6.121	1.257	-0.689	-1.591	-0.021
43	A	43	ASP	-1	-0.856	-0.918	4.993	-22.912	-22.881	-0.001	-0.005	-0.025	0.000
44	A	44	ILE	0	0.024	0.011	2.202	0.337	0.937	2.649	-0.449	-2.799	-0.002
45	A	45	GLU	-1	-0.796	-0.851	2.783	-44.212	-43.093	0.286	-0.316	-1.090	-0.002
46	A	46	VAL	0	-0.025	-0.016	3.881	4.033	4.137	0.012	0.005	-0.121	0.000
47	A	47	ARG	1	0.858	0.915	6.853	23.105	23.105	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.049	-0.013	4.555	1.167	1.239	-0.001	-0.002	-0.068	0.000
49	A	49	ALA	0	-0.022	-0.011	7.159	0.393	0.393	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.045	-0.022	6.775	1.796	1.796	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.909	0.967	7.276	25.538	25.538	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	-0.008	2.553	-2.370	-1.028	1.468	-0.536	-2.275	0.000
53	A	53	LYS	1	0.947	0.970	3.102	35.155	36.846	0.283	-0.498	-1.476	-0.003
54	A	54	SER	0	0.026	-0.004	1.908	-37.920	-36.210	10.390	-5.675	-6.425	-0.071
55	A	55	ASP	-1	-0.810	-0.915	1.886	-102.036	-100.303	7.485	-4.735	-4.483	-0.075
56	A	56	PHE	0	0.005	0.005	3.752	9.095	9.255	0.007	-0.050	-0.117	0.000
57	A	57	THR	0	-0.017	-0.048	6.068	5.248	5.248	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.095	-0.043	4.602	7.180	7.245	-0.001	-0.005	-0.058	0.000
59	A	59	GLN	0	0.029	-0.013	6.478	4.250	4.250	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.831	0.920	8.874	29.884	29.884	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.098	-0.031	8.684	2.774	2.774	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.053	0.016	11.294	-0.517	-0.517	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.879	0.935	12.150	17.968	17.968	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.927	-0.962	14.519	-16.012	-16.012	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.033	0.034	12.576	-0.828	-0.828	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.047	-0.022	7.304	1.387	1.387	0.000	0.000	0.000	0.000
67	A	0	NME	0	-0.008	0.011	9.656	-1.424	-1.424	0.000	0.000	0.000	0.000
68	A	201	SO4	-2	-1.853	-1.938	11.033	-45.343	-45.343	0.000	0.000	0.000	0.000
69	A	202	SO4	-2	-1.861	-1.914	12.764	-46.041	-46.041	0.000	0.000	0.000	0.000

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