FMO DATABASE

FMODB ID: XR1V8

Calculation Name: 2HLR-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HLR

Chain ID: A

ChEMBL ID:

UniProt ID: Q91WY9

Base Structure: X-ray

Registration Date: 2018-03-01

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-414705.787933
FMO2-HF: Nuclear repulsion	385044.43691
FMO2-HF: Total energy	-29661.351023
FMO2-MP2: Total energy	-29739.630229

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:32:ALA)

Summations of interaction energy for fragment #1(A:32:ALA)

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.
-105.62	-94.261	1.893	-5.92	-7.328	-0.047

Interaction energy analysis for fragmet #1(A:32:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.934

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	66	CYS	0	-0.037	-0.001	3.586	-3.956	-1.944	0.337	-0.804	-1.543	-0.001
4	A	35	ALA	0	0.069	0.027	5.287	2.932	2.956	-0.001	-0.002	-0.021	0.000
5	A	36	PHE	0	-0.022	-0.027	8.795	-1.275	-1.275	0.000	0.000	0.000	0.000
6	A	37	LYS	1	0.905	0.954	11.087	17.925	17.925	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.866	-0.949	14.537	-18.047	-18.047	0.000	0.000	0.000	0.000
8	A	39	PRO	0	-0.097	-0.037	16.781	0.433	0.433	0.000	0.000	0.000	0.000
9	A	40	TYR	0	-0.044	-0.018	19.912	0.843	0.843	0.000	0.000	0.000	0.000
10	A	41	NME	0	0.040	0.035	20.337	-0.609	-0.609	0.000	0.000	0.000	0.000
11	A	54	ACE	0	0.018	-0.004	15.877	0.010	0.010	0.000	0.000	0.000	0.000
12	A	55	ASN	0	-0.016	-0.010	12.691	-0.176	-0.176	0.000	0.000	0.000	0.000
13	A	56	GLY	0	0.051	0.033	13.670	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	57	THR	0	-0.037	-0.009	8.568	-1.627	-1.627	0.000	0.000	0.000	0.000
15	A	58	ILE	0	-0.004	-0.008	6.901	2.243	2.243	0.000	0.000	0.000	0.000
16	A	59	LEU	0	0.007	0.012	3.535	-6.622	-6.434	0.001	-0.082	-0.107	0.000
17	A	84	CYS	0	-0.045	0.003	2.564	8.426	9.655	0.108	-0.467	-0.870	-0.001
18	A	61	SER	0	0.023	0.003	2.806	-17.616	-16.078	0.439	-1.125	-0.852	-0.013
19	A	62	LYS	1	0.975	0.964	3.129	18.892	19.901	0.087	-0.552	-0.544	-0.004
20	A	63	GLY	0	-0.004	0.002	4.108	-1.737	-1.541	-0.001	-0.041	-0.153	0.000
21	A	64	SER	0	-0.058	-0.015	3.950	8.175	8.296	-0.001	-0.017	-0.102	0.000
22	A	65	THR	0	0.041	0.027	3.839	-9.135	-8.623	0.010	-0.165	-0.357	-0.001
23	A	67	TYR	0	0.030	0.014	5.428	4.260	4.260	0.000	0.000	0.000	0.000
24	A	68	GLY	0	0.026	0.012	9.194	-0.864	-0.864	0.000	0.000	0.000	0.000
25	A	69	LEU	0	-0.035	-0.011	12.210	0.733	0.733	0.000	0.000	0.000	0.000
26	A	70	TRP	0	0.043	0.021	12.919	0.156	0.156	0.000	0.000	0.000	0.000
27	A	71	NME	0	-0.022	0.037	18.828	0.682	0.682	0.000	0.000	0.000	0.000
28	A	77	ACE	0	0.001	-0.009	23.526	0.028	0.028	0.000	0.000	0.000	0.000
29	A	78	ASN	0	0.001	-0.014	22.338	0.253	0.253	0.000	0.000	0.000	0.000
30	A	79	LEU	0	0.001	0.028	14.994	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	80	VAL	0	-0.042	-0.021	17.969	0.458	0.458	0.000	0.000	0.000	0.000
32	A	81	LYS	1	0.899	0.931	14.294	19.764	19.764	0.000	0.000	0.000	0.000
33	A	82	GLN	0	0.003	0.002	10.425	0.259	0.259	0.000	0.000	0.000	0.000
34	A	83	GLY	0	0.030	0.017	8.668	0.988	0.988	0.000	0.000	0.000	0.000
35	A	85	TRP	0	-0.036	-0.028	6.357	4.899	4.899	0.000	0.000	0.000	0.000
36	A	86	SER	0	0.034	-0.005	7.270	-2.947	-2.947	0.000	0.000	0.000	0.000
37	A	87	HIS	1	0.774	0.873	9.807	21.520	21.520	0.000	0.000	0.000	0.000
38	A	88	ILE	0	0.029	0.007	10.636	-1.819	-1.819	0.000	0.000	0.000	0.000
39	A	89	GLY	0	-0.006	-0.012	13.035	1.309	1.309	0.000	0.000	0.000	0.000
40	A	90	ASP	-1	-0.841	-0.918	14.612	-16.062	-16.062	0.000	0.000	0.000	0.000
41	A	91	PRO	0	-0.057	-0.039	13.139	-1.090	-1.090	0.000	0.000	0.000	0.000
42	A	92	GLN	0	-0.025	-0.005	13.725	-0.427	-0.427	0.000	0.000	0.000	0.000
43	A	93	GLU	-1	-0.797	-0.846	13.346	-20.845	-20.845	0.000	0.000	0.000	0.000
44	A	117	CYS	0	-0.057	-0.030	8.939	-1.002	-1.002	0.000	0.000	0.000	0.000
45	A	95	HIS	0	0.041	0.024	11.518	1.188	1.188	0.000	0.000	0.000	0.000
46	A	96	TYR	0	0.030	0.010	8.499	-3.583	-3.583	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.837	-0.945	8.179	-24.746	-24.746	0.000	0.000	0.000	0.000
48	A	98	GLU	-1	-0.952	-0.956	9.602	-17.533	-17.533	0.000	0.000	0.000	0.000
49	A	116	CYS	0	-0.062	-0.018	10.596	-0.504	-0.504	0.000	0.000	0.000	0.000
50	A	100	VAL	0	0.061	0.017	12.021	1.179	1.179	0.000	0.000	0.000	0.000
51	A	101	VAL	0	-0.085	-0.040	15.549	-0.240	-0.240	0.000	0.000	0.000	0.000
52	A	102	THR	0	0.014	0.008	18.081	0.671	0.671	0.000	0.000	0.000	0.000
53	A	103	NME	0	-0.003	0.002	20.440	0.088	0.088	0.000	0.000	0.000	0.000
54	A	112	ACE	0	0.004	-0.007	26.068	0.117	0.117	0.000	0.000	0.000	0.000
55	A	113	TYR	0	0.011	-0.045	20.668	-0.310	-0.310	0.000	0.000	0.000	0.000
56	A	114	ARG	1	0.869	0.938	19.005	13.121	13.121	0.000	0.000	0.000	0.000
57	A	115	PHE	0	0.050	0.021	12.423	-0.362	-0.362	0.000	0.000	0.000	0.000
58	A	123	CYS	0	-0.072	-0.001	5.395	4.624	4.624	0.000	0.000	0.000	0.000
59	A	119	SER	0	0.034	-0.011	5.009	-4.483	-4.483	0.000	0.000	0.000	0.000
60	A	120	THR	0	0.023	0.023	3.516	-7.564	-6.912	0.020	-0.257	-0.415	-0.002
61	A	121	ASP	-1	-0.876	-0.948	2.668	-74.603	-70.813	0.890	-2.415	-2.265	-0.025
62	A	122	LEU	0	-0.059	-0.045	3.700	6.802	6.890	0.004	0.007	-0.099	0.000
63	A	124	ASN	0	-0.006	-0.017	7.157	1.152	1.152	0.000	0.000	0.000	0.000
64	A	125	VAL	0	-0.021	-0.005	9.072	1.786	1.786	0.000	0.000	0.000	0.000
65	A	126	ASN	0	-0.063	-0.037	11.388	1.240	1.240	0.000	0.000	0.000	0.000
66	A	127	PHE	0	-0.001	0.003	12.929	-1.023	-1.023	0.000	0.000	0.000	0.000
67	A	128	THR	0	0.013	0.015	15.378	1.141	1.141	0.000	0.000	0.000	0.000
68	A	129	GLU	-1	-0.863	-0.941	17.939	-13.169	-13.169	0.000	0.000	0.000	0.000
69	A	0	NME	0	0.001	0.019	20.709	0.172	0.172	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ALA)