FMO DATABASE

FMODB ID: R8N38

Calculation Name: 2ZFC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZFC

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	44
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-160227.351003
FMO2-HF: Nuclear repulsion	143387.801677
FMO2-HF: Total energy	-16839.549326
FMO2-MP2: Total energy	-16890.396645

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:6:VAL)

Summations of interaction energy for fragment #1(A:6:VAL)

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.
-2.863	2.335	0.348	-2.027	-3.519	0

Interaction energy analysis for fragmet #1(A:6:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.019

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	8	GLY	0	0.063	0.027	3.796	-1.468	1.123	-0.039	-1.426	-1.126	-0.001
4	A	9	LEU	0	0.050	0.018	6.312	-0.183	-0.183	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.063	0.031	3.209	-0.485	0.029	0.033	-0.095	-0.452	0.000
6	A	11	GLN	0	0.003	0.023	2.613	-1.426	-0.089	0.330	-0.397	-1.271	0.001
7	A	12	GLN	0	0.003	0.001	3.880	0.138	0.341	0.007	-0.011	-0.199	0.000
8	A	13	GLN	0	0.039	0.004	7.421	0.104	0.104	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.017	0.001	3.215	-0.357	0.114	0.018	-0.093	-0.395	0.000
10	A	15	ASN	0	-0.019	-0.013	6.239	0.116	0.116	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.010	0.019	7.791	0.062	0.062	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.004	0.000	9.252	0.045	0.045	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.972	0.986	4.282	0.391	0.473	-0.001	-0.005	-0.076	0.000
14	A	19	ALA	0	-0.002	0.005	10.801	0.028	0.028	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.011	-0.003	13.391	0.029	0.029	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.850	-0.916	13.756	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.002	0.003	15.005	0.019	0.019	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.028	-0.021	16.812	0.016	0.016	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.021	-0.025	18.149	0.010	0.010	0.000	0.000	0.000	0.000
20	A	25	HIS	0	-0.031	-0.023	17.402	0.018	0.018	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.001	0.011	21.045	0.009	0.009	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.006	-0.002	23.036	0.009	0.009	0.000	0.000	0.000	0.000
23	A	28	GLN	0	0.006	-0.004	24.356	0.013	0.013	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.009	0.007	25.505	0.007	0.007	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.001	-0.006	26.650	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	VAL	0	-0.015	0.003	28.929	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	TRP	0	0.021	0.006	30.436	0.004	0.004	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.065	0.018	31.506	0.004	0.004	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.005	-0.001	33.182	0.003	0.003	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.933	0.978	33.868	0.051	0.051	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.067	-0.038	35.316	0.005	0.005	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.009	0.000	36.386	0.003	0.003	0.000	0.000	0.000	0.000
33	A	38	GLN	0	0.004	-0.005	38.725	0.003	0.003	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.013	0.024	40.936	0.002	0.002	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.952	0.964	39.479	0.042	0.042	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.020	0.014	43.167	0.001	0.001	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.015	0.016	45.265	0.002	0.002	0.000	0.000	0.000	0.000
38	A	43	ALA	0	-0.036	-0.023	46.801	0.002	0.002	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.002	-0.004	46.824	0.001	0.001	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.913	-0.957	48.607	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.867	0.917	49.083	0.027	0.027	0.000	0.000	0.000	0.000
42	A	47	TYR	0	-0.024	0.000	52.776	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.010	0.000	52.653	0.001	0.001	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.914	0.979	53.046	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:VAL)