FMO DATABASE

FMODB ID: XMN8Z

Calculation Name: 1FD3-B-Xray17

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1FD3

Chain ID: B

ChEMBL ID:

UniProt ID: O15263

Base Structure: X-ray

Registration Date: 2018-06-01

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. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	38
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-160744.649914
FMO2-HF: Nuclear repulsion	144626.100306
FMO2-HF: Total energy	-16118.549608
FMO2-MP2: Total energy	-16160.826636

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:GLY)

Summations of interaction energy for fragment #1(B:1:GLY)

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.
-2.041	0.966	1	-2.035	-1.971	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.020

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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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	GLY	0	0.052	0.025	3.818	-0.564	0.988	-0.001	-0.873	-0.678	0.005
4	B	4	ASP	-1	-0.825	-0.897	6.381	-0.980	-0.980	0.000	0.000	0.000	0.000
5	B	5	PRO	0	0.028	-0.011	9.452	-0.060	-0.060	0.000	0.000	0.000	0.000
6	B	6	VAL	0	0.015	0.011	11.781	0.095	0.095	0.000	0.000	0.000	0.000
7	B	7	THR	0	0.002	-0.015	7.788	0.209	0.209	0.000	0.000	0.000	0.000
8	B	37	CYS	0	-0.018	0.025	6.250	0.139	0.139	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.026	0.004	9.516	0.189	0.189	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.959	0.982	12.639	0.637	0.637	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.092	-0.032	9.548	0.115	0.115	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.013	0.014	11.527	0.109	0.109	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.133	-0.058	9.894	0.104	0.104	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.032	-0.001	11.836	-0.050	-0.050	0.000	0.000	0.000	0.000
15	B	30	CYS	0	-0.004	-0.013	6.760	-0.347	-0.347	0.000	0.000	0.000	0.000
16	B	16	HIS	0	-0.009	-0.003	12.358	0.039	0.039	0.000	0.000	0.000	0.000
17	B	17	PRO	0	0.032	0.007	13.271	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.063	0.035	14.869	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	19	PHE	0	0.025	-0.002	13.776	0.046	0.046	0.000	0.000	0.000	0.000
20	B	38	CYS	0	-0.079	-0.028	7.553	0.327	0.327	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.038	0.013	13.568	0.012	0.012	0.000	0.000	0.000	0.000
22	B	22	ARG	1	1.040	1.021	15.616	-0.195	-0.195	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.944	0.959	16.916	-0.174	-0.174	0.000	0.000	0.000	0.000
24	B	24	TYR	0	-0.069	-0.016	13.048	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	25	LYS	1	1.012	1.019	8.437	-1.154	-1.154	0.000	0.000	0.000	0.000
26	B	26	GLN	0	0.049	0.012	5.979	-0.286	-0.286	0.000	0.000	0.000	0.000
27	B	27	ILE	0	-0.043	-0.033	4.550	0.454	0.565	-0.001	-0.020	-0.090	0.000
28	B	28	GLY	0	0.039	0.020	2.887	-0.693	0.587	0.983	-1.168	-1.095	-0.009
29	B	29	THR	0	-0.012	0.001	3.571	0.395	0.459	0.019	0.026	-0.108	0.000
30	B	31	GLY	0	0.051	0.032	8.991	0.127	0.127	0.000	0.000	0.000	0.000
31	B	32	LEU	0	0.008	0.012	10.676	0.060	0.060	0.000	0.000	0.000	0.000
32	B	33	PRO	0	0.073	0.033	12.350	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	34	GLY	0	0.020	0.018	12.647	0.036	0.036	0.000	0.000	0.000	0.000
34	B	35	THR	0	-0.045	-0.027	11.404	0.040	0.040	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.813	0.910	8.670	-0.140	-0.140	0.000	0.000	0.000	0.000
36	B	39	LYS	1	1.000	1.003	9.195	-0.491	-0.491	0.000	0.000	0.000	0.000
37	B	40	LYS	1	0.965	0.972	11.316	0.007	0.007	0.000	0.000	0.000	0.000
38	B	0	NME	0	0.039	0.027	13.966	0.016	0.016	0.000	0.000	0.000	0.000

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