FMO DATABASE

FMODB ID: XNNQQ

Calculation Name: 3HJ2-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJ2

Chain ID: A

ChEMBL ID:

UniProt ID: P59665

Base Structure: X-ray

Registration Date: 2018-06-07

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	47
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-140281.224335
FMO2-HF: Nuclear repulsion	124495.411067
FMO2-HF: Total energy	-15785.813268
FMO2-MP2: Total energy	-15825.269084

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:CYS)

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

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.
-0.588	0.925	-0.021	-0.834	-0.658	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.029

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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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	GLY	0	0.004	0.002	3.825	-0.458	1.055	-0.021	-0.834	-0.658	0.003
4	A	4	ALA	0	0.015	0.018	5.993	0.134	0.134	0.000	0.000	0.000	0.000
5	A	33	CYS	-1	-0.742	-0.829	7.596	0.537	0.537	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.004	0.004	6.398	0.240	0.240	0.000	0.000	0.000	0.000
7	A	22	CYS	0	-0.062	-0.009	11.981	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.771	0.856	10.516	-0.927	-0.927	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.014	0.033	17.582	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.012	-0.010	21.208	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.003	-0.021	20.836	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	32	CYS	0	-0.073	-0.030	13.849	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.010	0.013	13.538	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.028	0.003	15.948	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.006	0.030	14.163	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.757	-0.819	11.498	0.879	0.879	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.893	0.937	14.571	-0.306	-0.306	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.901	0.931	16.077	-0.242	-0.242	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.020	0.020	15.019	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.047	0.024	18.580	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.029	-0.032	20.381	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.047	0.018	20.048	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.012	-0.014	19.056	0.016	0.016	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.019	-0.002	21.694	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.031	0.021	24.227	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.895	0.953	24.200	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.014	0.007	23.811	0.016	0.016	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.045	-0.025	18.990	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.010	0.003	19.010	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.041	0.002	13.736	0.045	0.045	0.000	0.000	0.000	0.000
31	A	34	HOH	0	0.003	0.002	19.401	0.013	0.013	0.000	0.000	0.000	0.000
32	A	35	HOH	0	-0.039	-0.050	12.110	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	HOH	0	-0.006	-0.005	18.447	0.008	0.008	0.000	0.000	0.000	0.000
34	A	37	HOH	0	-0.049	-0.043	8.926	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	38	HOH	0	0.025	0.015	25.616	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	HOH	0	0.008	0.003	20.655	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	40	HOH	0	0.037	0.018	13.213	0.026	0.026	0.000	0.000	0.000	0.000
38	A	42	HOH	0	0.030	0.021	18.317	0.014	0.014	0.000	0.000	0.000	0.000
39	A	46	HOH	0	-0.055	-0.048	11.150	0.000	0.000	0.000	0.000	0.000	0.000
40	A	49	HOH	0	0.041	0.044	23.932	0.010	0.010	0.000	0.000	0.000	0.000
41	A	50	HOH	0	-0.010	-0.012	17.626	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	51	HOH	0	-0.030	-0.017	20.677	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	52	HOH	0	-0.029	-0.017	21.590	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	HOH	0	0.026	0.016	22.858	0.004	0.004	0.000	0.000	0.000	0.000
45	B	36	HOH	0	-0.033	-0.020	21.798	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	44	HOH	0	-0.017	-0.014	8.557	0.117	0.117	0.000	0.000	0.000	0.000
47	B	57	HOH	0	0.032	0.023	22.300	0.002	0.002	0.000	0.000	0.000	0.000

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