FMO DATABASE

FMODB ID: P598Z

Calculation Name: 2F91-B-Xray13

Preferred Name:

Target Type:

Ligand Name: cadmium ion

ligand 3-letter code: CD

PDB ID: 2F91

Chain ID: B

ChEMBL ID:

UniProt ID: O46162

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	31
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-113642.375241
FMO2-HF: Nuclear repulsion	99743.376516
FMO2-HF: Total energy	-13898.998725
FMO2-MP2: Total energy	-13933.999273

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(B:1:ACE)

Summations of interaction energy for fragment #1(B:1: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.
0.051	1.457	-0.012	-0.586	-0.807	-0.001

Interaction energy analysis for fragmet #1(B:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.013

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	B	3	GLU	-1	-0.825	-0.896	3.579	0.235	1.505	-0.009	-0.568	-0.693	-0.001
4	B	19	CYS	0	-0.117	-0.019	4.700	0.605	0.761	-0.002	-0.013	-0.141	0.000
5	B	5	THR	0	0.012	0.001	4.481	-0.532	-0.552	-0.001	-0.005	0.027	0.000
6	B	6	PRO	0	0.006	-0.011	6.273	0.084	0.084	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.015	0.002	9.927	0.049	0.049	0.000	0.000	0.000	0.000
8	B	8	GLN	0	0.005	0.025	6.573	0.154	0.154	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.012	-0.015	11.041	-0.057	-0.057	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.949	0.990	10.782	-0.198	-0.198	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.956	0.974	14.288	-0.180	-0.180	0.000	0.000	0.000	0.000
12	B	12	GLN	0	-0.034	-0.024	15.054	0.023	0.023	0.000	0.000	0.000	0.000
13	B	13	ASP	-1	-0.834	-0.913	17.061	0.064	0.064	0.000	0.000	0.000	0.000
14	B	32	CYS	0	-0.044	-0.019	20.348	0.012	0.012	0.000	0.000	0.000	0.000
15	B	15	ASN	0	0.012	0.020	20.009	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	16	THR	0	-0.023	-0.008	18.566	0.020	0.020	0.000	0.000	0.000	0.000
17	B	27	CYS	0	-0.085	-0.060	14.258	0.016	0.016	0.000	0.000	0.000	0.000
18	B	18	ASN	0	-0.003	-0.004	13.809	0.022	0.022	0.000	0.000	0.000	0.000
19	B	20	THR	0	0.068	0.032	11.104	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	21	PRO	0	0.039	-0.018	11.035	-0.031	-0.031	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.020	-0.009	11.628	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	23	GLY	0	0.022	0.032	8.116	-0.120	-0.120	0.000	0.000	0.000	0.000
23	B	24	VAL	0	0.029	0.013	8.131	-0.088	-0.088	0.000	0.000	0.000	0.000
24	B	25	TRP	0	-0.006	-0.019	7.915	0.075	0.075	0.000	0.000	0.000	0.000
25	B	26	ALA	0	0.003	0.021	12.193	-0.021	-0.021	0.000	0.000	0.000	0.000
26	B	28	THR	0	-0.061	-0.077	17.720	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.998	0.998	20.918	0.035	0.035	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.908	0.957	23.739	-0.063	-0.063	0.000	0.000	0.000	0.000
29	B	31	GLY	0	0.035	0.029	24.808	0.001	0.001	0.000	0.000	0.000	0.000
30	B	33	PRO	0	0.016	0.000	26.485	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	34	NME	0	0.036	0.049	26.024	-0.003	-0.003	0.000	0.000	0.000	0.000

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