FMO DATABASE

FMODB ID: 2K19R

Calculation Name: 1ZOQ-C-Xray310

Preferred Name: CREB-binding protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZOQ

Chain ID: C

ChEMBL ID: CHEMBL5747

UniProt ID: Q92793

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	47
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-198003.813945
FMO2-HF: Nuclear repulsion	179723.696271
FMO2-HF: Total energy	-18280.117674
FMO2-MP2: Total energy	-18333.892862

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(C:2065:SER )

Summations of interaction energy for fragment #1(C:2065:SER )

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.
-7.433	-3.1	4.123	-4.296	-4.161	-0.004

Interaction energy analysis for fragmet #1(C:2065:SER )

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 : -0.007

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	C	2067	LEU	0	0.021	-0.003	3.139	-2.478	-0.427	0.046	-0.926	-1.171	0.004
4	C	2068	GLN	0	0.046	0.020	1.996	-1.411	-0.918	4.031	-2.318	-2.207	0.001
5	C	2069	ASP	-1	-0.908	-0.944	3.056	-8.634	-6.845	0.046	-1.052	-0.783	-0.009
6	C	2070	LEU	0	-0.020	-0.009	5.667	1.035	1.035	0.000	0.000	0.000	0.000
7	C	2071	LEU	0	0.013	-0.002	6.427	0.363	0.363	0.000	0.000	0.000	0.000
8	C	2072	ARG	1	0.959	1.003	7.668	1.058	1.058	0.000	0.000	0.000	0.000
9	C	2073	THR	0	-0.078	-0.052	9.210	0.257	0.257	0.000	0.000	0.000	0.000
10	C	2074	LEU	0	-0.013	-0.007	11.785	0.149	0.149	0.000	0.000	0.000	0.000
11	C	2075	LYS	1	0.871	0.954	13.887	0.435	0.435	0.000	0.000	0.000	0.000
12	C	2076	SER	0	0.017	-0.001	16.588	0.063	0.063	0.000	0.000	0.000	0.000
13	C	2077	PRO	0	-0.001	0.003	17.105	-0.033	-0.033	0.000	0.000	0.000	0.000
14	C	2078	SER	0	-0.007	0.004	14.985	0.004	0.004	0.000	0.000	0.000	0.000
15	C	2079	SER	0	0.023	0.006	16.685	0.023	0.023	0.000	0.000	0.000	0.000
16	C	2080	PRO	0	0.056	0.016	14.648	-0.032	-0.032	0.000	0.000	0.000	0.000
17	C	2081	GLN	0	0.057	0.024	14.826	-0.028	-0.028	0.000	0.000	0.000	0.000
18	C	2082	GLN	0	0.039	0.020	16.099	-0.021	-0.021	0.000	0.000	0.000	0.000
19	C	2083	GLN	0	0.037	0.015	9.543	-0.013	-0.013	0.000	0.000	0.000	0.000
20	C	2084	GLN	0	-0.001	0.005	11.659	-0.054	-0.054	0.000	0.000	0.000	0.000
21	C	2085	GLN	0	-0.022	-0.029	13.156	0.045	0.045	0.000	0.000	0.000	0.000
22	C	2086	VAL	0	0.024	0.025	11.364	0.025	0.025	0.000	0.000	0.000	0.000
23	C	2087	LEU	0	0.002	-0.004	7.014	0.025	0.025	0.000	0.000	0.000	0.000
24	C	2088	ASN	0	0.019	0.010	10.739	0.102	0.102	0.000	0.000	0.000	0.000
25	C	2089	ILE	0	0.004	0.016	13.988	0.035	0.035	0.000	0.000	0.000	0.000
26	C	2090	LEU	0	0.000	-0.009	9.549	0.018	0.018	0.000	0.000	0.000	0.000
27	C	2091	LYS	1	0.932	0.971	11.690	-0.105	-0.105	0.000	0.000	0.000	0.000
28	C	2092	SER	0	-0.048	-0.031	12.840	0.020	0.020	0.000	0.000	0.000	0.000
29	C	2093	ASN	0	-0.030	-0.005	15.348	-0.007	-0.007	0.000	0.000	0.000	0.000
30	C	2094	PRO	0	0.072	0.047	14.065	-0.026	-0.026	0.000	0.000	0.000	0.000
31	C	2095	GLN	0	0.078	0.024	14.974	0.005	0.005	0.000	0.000	0.000	0.000
32	C	2096	LEU	0	-0.020	-0.017	14.909	-0.027	-0.027	0.000	0.000	0.000	0.000
33	C	2097	MET	0	0.001	0.004	8.456	-0.029	-0.029	0.000	0.000	0.000	0.000
34	C	2098	ALA	0	0.010	0.006	12.253	-0.071	-0.071	0.000	0.000	0.000	0.000
35	C	2099	ALA	0	0.009	0.010	14.507	-0.036	-0.036	0.000	0.000	0.000	0.000
36	C	2100	PHE	0	0.013	0.004	11.707	-0.040	-0.040	0.000	0.000	0.000	0.000
37	C	2101	ILE	0	-0.027	-0.011	9.062	-0.132	-0.132	0.000	0.000	0.000	0.000
38	C	2102	LYS	1	0.968	0.986	11.561	0.126	0.126	0.000	0.000	0.000	0.000
39	C	2103	GLN	0	-0.019	-0.029	14.817	-0.047	-0.047	0.000	0.000	0.000	0.000
40	C	2104	ARG	1	0.908	0.960	6.206	1.737	1.737	0.000	0.000	0.000	0.000
41	C	2105	THR	0	-0.010	-0.009	12.102	0.020	0.020	0.000	0.000	0.000	0.000
42	C	2106	ALA	0	-0.018	0.008	14.699	0.052	0.052	0.000	0.000	0.000	0.000
43	C	2107	LYS	1	0.912	0.950	17.705	0.241	0.241	0.000	0.000	0.000	0.000
44	C	2108	TYR	0	0.016	0.020	19.198	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	2109	VAL	0	-0.010	-0.010	21.926	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	2110	ALA	0	-0.037	-0.012	25.268	0.008	0.008	0.000	0.000	0.000	0.000
47	C	2111	ASN	-1	-0.912	-0.946	28.094	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2065:SER )