FMO DATABASE

FMODB ID: YV3Y2

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	OptAll
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	-198925.661191
FMO2-HF: Nuclear repulsion	180644.645843
FMO2-HF: Total energy	-18281.015348
FMO2-MP2: Total energy	-18334.700381

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.
-2.874	-1.029	6.648	-3.68	-4.813	-0.027

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 : 0.053 / q_NPA : 0.011

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	0.025	0.009	3.180	-1.694	0.147	0.006	-0.844	-1.003	0.001
4	C	2068	GLN	0	0.077	0.031	2.046	-4.903	-5.493	6.639	-2.634	-3.415	-0.028
5	C	2069	ASP	-1	-0.832	-0.907	3.413	-1.221	-0.627	0.003	-0.202	-0.395	0.000
6	C	2070	LEU	0	-0.018	0.006	5.418	0.942	0.942	0.000	0.000	0.000	0.000
7	C	2071	LEU	0	0.014	0.005	7.063	0.380	0.380	0.000	0.000	0.000	0.000
8	C	2072	ARG	1	0.910	0.965	6.614	1.038	1.038	0.000	0.000	0.000	0.000
9	C	2073	THR	0	-0.064	-0.044	9.648	0.202	0.202	0.000	0.000	0.000	0.000
10	C	2074	LEU	0	-0.012	-0.003	12.277	0.129	0.129	0.000	0.000	0.000	0.000
11	C	2075	LYS	1	0.886	0.953	14.566	0.424	0.424	0.000	0.000	0.000	0.000
12	C	2076	SER	0	0.006	-0.010	17.163	0.057	0.057	0.000	0.000	0.000	0.000
13	C	2077	PRO	0	0.007	0.009	17.590	-0.032	-0.032	0.000	0.000	0.000	0.000
14	C	2078	SER	0	0.010	0.019	15.218	-0.001	-0.001	0.000	0.000	0.000	0.000
15	C	2079	SER	0	0.025	0.003	17.367	0.025	0.025	0.000	0.000	0.000	0.000
16	C	2080	PRO	0	0.056	0.014	14.867	-0.046	-0.046	0.000	0.000	0.000	0.000
17	C	2081	GLN	0	0.050	0.040	15.040	-0.048	-0.048	0.000	0.000	0.000	0.000
18	C	2082	GLN	0	0.063	0.032	16.547	-0.033	-0.033	0.000	0.000	0.000	0.000
19	C	2083	GLN	0	0.029	0.011	10.695	-0.070	-0.070	0.000	0.000	0.000	0.000
20	C	2084	GLN	0	-0.001	-0.011	11.632	-0.099	-0.099	0.000	0.000	0.000	0.000
21	C	2085	GLN	0	-0.016	-0.017	13.288	0.027	0.027	0.000	0.000	0.000	0.000
22	C	2086	VAL	0	0.025	0.015	11.321	0.024	0.024	0.000	0.000	0.000	0.000
23	C	2087	LEU	0	-0.008	-0.003	7.233	-0.013	-0.013	0.000	0.000	0.000	0.000
24	C	2088	ASN	0	0.005	0.004	10.794	0.067	0.067	0.000	0.000	0.000	0.000
25	C	2089	ILE	0	0.014	0.031	13.962	0.049	0.049	0.000	0.000	0.000	0.000
26	C	2090	LEU	0	0.008	-0.006	9.442	0.027	0.027	0.000	0.000	0.000	0.000
27	C	2091	LYS	1	0.924	0.962	11.201	0.153	0.153	0.000	0.000	0.000	0.000
28	C	2092	SER	0	-0.041	-0.033	12.488	0.047	0.047	0.000	0.000	0.000	0.000
29	C	2093	ASN	0	-0.040	-0.004	14.971	0.029	0.029	0.000	0.000	0.000	0.000
30	C	2094	PRO	0	0.077	0.038	13.471	-0.031	-0.031	0.000	0.000	0.000	0.000
31	C	2095	GLN	0	0.060	0.014	14.481	0.010	0.010	0.000	0.000	0.000	0.000
32	C	2096	LEU	0	0.001	0.006	14.717	-0.016	-0.016	0.000	0.000	0.000	0.000
33	C	2097	MET	0	0.013	0.010	7.093	-0.088	-0.088	0.000	0.000	0.000	0.000
34	C	2098	ALA	0	-0.002	-0.001	12.103	-0.054	-0.054	0.000	0.000	0.000	0.000
35	C	2099	ALA	0	-0.008	0.002	14.135	-0.022	-0.022	0.000	0.000	0.000	0.000
36	C	2100	PHE	0	0.020	-0.001	11.722	-0.029	-0.029	0.000	0.000	0.000	0.000
37	C	2101	ILE	0	-0.028	-0.014	8.951	-0.086	-0.086	0.000	0.000	0.000	0.000
38	C	2102	LYS	1	0.970	0.986	11.530	0.112	0.112	0.000	0.000	0.000	0.000
39	C	2103	GLN	0	-0.021	-0.022	14.898	-0.036	-0.036	0.000	0.000	0.000	0.000
40	C	2104	ARG	1	0.832	0.907	6.934	1.625	1.625	0.000	0.000	0.000	0.000
41	C	2105	THR	0	0.030	0.014	12.528	0.000	0.000	0.000	0.000	0.000	0.000
42	C	2106	ALA	0	-0.071	-0.016	15.058	0.052	0.052	0.000	0.000	0.000	0.000
43	C	2107	LYS	1	0.906	0.948	18.163	0.220	0.220	0.000	0.000	0.000	0.000
44	C	2108	TYR	0	0.028	0.017	19.558	0.002	0.002	0.000	0.000	0.000	0.000
45	C	2109	VAL	0	0.008	0.003	22.373	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	2110	ALA	0	0.006	0.013	25.836	0.008	0.008	0.000	0.000	0.000	0.000
47	C	2111	ASN	0	0.014	0.011	28.443	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)