FMO DATABASE

FMODB ID: 5J72Z

Calculation Name: 1ZOQ-C-Xray372

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: 2023-09-24

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	OptHSide
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	47
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-197952.346527
FMO2-HF: Nuclear repulsion	179671.426739
FMO2-HF: Total energy	-18280.919788
FMO2-MP2: Total energy	-18334.607581

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.
-4.699	-5.593	12.153	-5.53	-5.73	-0.02

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 : 0.045 / q_NPA : -0.003

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	0.033	0.002	2.993	-2.335	-0.297	0.051	-0.918	-1.171	0.003
4	C	2068	GLN	0	0.064	0.030	1.897	-4.500	-7.873	12.101	-4.514	-4.214	-0.023
5	C	2069	ASP	-1	-0.841	-0.903	3.859	-2.997	-2.556	0.001	-0.098	-0.345	0.000
6	C	2070	LEU	0	-0.040	-0.015	5.744	0.940	0.940	0.000	0.000	0.000	0.000
7	C	2071	LEU	0	0.015	0.001	6.550	0.356	0.356	0.000	0.000	0.000	0.000
8	C	2072	ARG	1	0.955	1.000	7.667	0.908	0.908	0.000	0.000	0.000	0.000
9	C	2073	THR	0	-0.081	-0.053	9.213	0.240	0.240	0.000	0.000	0.000	0.000
10	C	2074	LEU	0	-0.008	-0.004	11.793	0.136	0.136	0.000	0.000	0.000	0.000
11	C	2075	LYS	1	0.873	0.954	13.884	0.420	0.420	0.000	0.000	0.000	0.000
12	C	2076	SER	0	0.020	0.002	16.588	0.061	0.061	0.000	0.000	0.000	0.000
13	C	2077	PRO	0	0.014	0.007	17.096	-0.031	-0.031	0.000	0.000	0.000	0.000
14	C	2078	SER	0	-0.021	-0.013	14.920	0.002	0.002	0.000	0.000	0.000	0.000
15	C	2079	SER	0	0.048	0.024	16.669	0.025	0.025	0.000	0.000	0.000	0.000
16	C	2080	PRO	0	0.051	0.015	14.655	-0.039	-0.039	0.000	0.000	0.000	0.000
17	C	2081	GLN	0	0.041	0.016	14.820	-0.034	-0.034	0.000	0.000	0.000	0.000
18	C	2082	GLN	0	0.035	0.019	16.363	-0.031	-0.031	0.000	0.000	0.000	0.000
19	C	2083	GLN	0	0.036	0.013	10.071	-0.048	-0.048	0.000	0.000	0.000	0.000
20	C	2084	GLN	0	-0.004	-0.005	11.617	-0.068	-0.068	0.000	0.000	0.000	0.000
21	C	2085	GLN	0	-0.009	-0.019	13.130	0.031	0.031	0.000	0.000	0.000	0.000
22	C	2086	VAL	0	0.021	0.021	11.134	0.022	0.022	0.000	0.000	0.000	0.000
23	C	2087	LEU	0	0.002	-0.001	7.001	0.000	0.000	0.000	0.000	0.000	0.000
24	C	2088	ASN	0	0.002	0.007	10.672	0.083	0.083	0.000	0.000	0.000	0.000
25	C	2089	ILE	0	0.012	0.022	13.924	0.038	0.038	0.000	0.000	0.000	0.000
26	C	2090	LEU	0	0.007	-0.006	9.463	0.016	0.016	0.000	0.000	0.000	0.000
27	C	2091	LYS	1	0.932	0.968	11.588	-0.023	-0.023	0.000	0.000	0.000	0.000
28	C	2092	SER	0	-0.044	-0.031	12.758	0.031	0.031	0.000	0.000	0.000	0.000
29	C	2093	ASN	0	-0.023	0.004	15.254	0.009	0.009	0.000	0.000	0.000	0.000
30	C	2094	PRO	0	0.078	0.045	13.964	-0.034	-0.034	0.000	0.000	0.000	0.000
31	C	2095	GLN	0	0.054	0.015	14.861	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	2096	LEU	0	-0.021	-0.017	14.714	-0.025	-0.025	0.000	0.000	0.000	0.000
33	C	2097	MET	0	0.012	0.005	7.384	-0.072	-0.072	0.000	0.000	0.000	0.000
34	C	2098	ALA	0	0.001	0.005	12.156	-0.076	-0.076	0.000	0.000	0.000	0.000
35	C	2099	ALA	0	0.007	0.009	14.478	-0.033	-0.033	0.000	0.000	0.000	0.000
36	C	2100	PHE	0	0.021	0.007	11.649	-0.036	-0.036	0.000	0.000	0.000	0.000
37	C	2101	ILE	0	-0.030	-0.014	9.064	-0.125	-0.125	0.000	0.000	0.000	0.000
38	C	2102	LYS	1	0.973	0.992	11.726	0.174	0.174	0.000	0.000	0.000	0.000
39	C	2103	GLN	0	-0.037	-0.034	15.093	-0.028	-0.028	0.000	0.000	0.000	0.000
40	C	2104	ARG	1	0.861	0.928	6.210	2.004	2.004	0.000	0.000	0.000	0.000
41	C	2105	THR	0	0.022	0.004	12.281	-0.011	-0.011	0.000	0.000	0.000	0.000
42	C	2106	ALA	0	-0.049	-0.004	14.942	0.058	0.058	0.000	0.000	0.000	0.000
43	C	2107	LYS	1	0.917	0.952	17.948	0.286	0.286	0.000	0.000	0.000	0.000
44	C	2108	TYR	0	0.031	0.022	19.400	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	2109	VAL	0	-0.004	-0.004	22.127	0.001	0.001	0.000	0.000	0.000	0.000
46	C	2110	ALA	0	0.001	0.013	25.446	0.009	0.009	0.000	0.000	0.000	0.000
47	C	2111	ASN	0	0.021	0.014	28.299	0.003	0.003	0.000	0.000	0.000	0.000

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