FMO DATABASE

FMODB ID: ZVZ1N

Calculation Name: 3CJH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CJH

Chain ID: A

ChEMBL ID:

UniProt ID: P53299

Base Structure: X-ray

Registration Date: 2023-09-23

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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-241187.896242
FMO2-HF: Nuclear repulsion	219203.596893
FMO2-HF: Total energy	-21984.299349
FMO2-MP2: Total energy	-22044.751749

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:46:ALA)

Summations of interaction energy for fragment #1(A:46:ALA)

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.
-2.561	0.592	0.093	-1.32	-1.925	0.001

Interaction energy analysis for fragmet #1(A:46:ALA)

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 : 0.005

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	48	GLU	-1	-0.874	-0.940	2.837	-4.621	-1.997	0.091	-1.221	-1.494	0.001
4	A	49	LEU	0	0.064	0.043	3.545	0.028	0.438	0.003	-0.085	-0.328	0.000
5	A	50	VAL	0	0.007	0.000	5.383	0.477	0.596	-0.001	-0.014	-0.103	0.000
6	A	51	ASN	0	-0.016	-0.002	7.396	0.350	0.350	0.000	0.000	0.000	0.000
7	A	52	LYS	1	0.903	0.954	7.234	0.411	0.411	0.000	0.000	0.000	0.000
8	A	53	ILE	0	-0.026	-0.012	8.378	0.120	0.120	0.000	0.000	0.000	0.000
9	A	54	SER	0	-0.025	-0.028	11.311	0.113	0.113	0.000	0.000	0.000	0.000
10	A	55	GLU	-1	-0.861	-0.919	11.691	-0.160	-0.160	0.000	0.000	0.000	0.000
11	A	56	ASN	0	-0.020	-0.009	13.041	0.069	0.069	0.000	0.000	0.000	0.000
12	A	57	CYS	0	-0.054	-0.037	15.426	0.000	0.000	0.000	0.000	0.000	0.000
13	A	58	PHE	0	0.014	0.012	17.098	0.027	0.027	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.869	-0.944	18.474	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	60	LYS	1	0.766	0.877	17.616	0.215	0.215	0.000	0.000	0.000	0.000
16	A	61	CYS	0	-0.096	-0.012	21.172	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	62	LEU	0	-0.002	0.020	21.017	0.011	0.011	0.000	0.000	0.000	0.000
18	A	63	THR	0	0.008	-0.005	24.309	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	64	SER	0	-0.005	0.008	26.840	0.004	0.004	0.000	0.000	0.000	0.000
20	A	65	PRO	0	0.006	-0.007	29.026	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	66	TYR	0	-0.002	-0.012	24.375	0.003	0.003	0.000	0.000	0.000	0.000
22	A	67	ALA	0	-0.005	0.010	27.618	0.000	0.000	0.000	0.000	0.000	0.000
23	A	68	THR	0	-0.024	-0.009	28.877	0.003	0.003	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.971	0.994	23.785	0.049	0.049	0.000	0.000	0.000	0.000
25	A	70	ASN	0	0.014	-0.017	23.950	0.005	0.005	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.861	-0.932	21.645	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	72	ALA	0	0.070	0.035	21.448	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	74	ILE	0	0.027	0.008	16.961	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	75	ASP	-1	-0.868	-0.926	17.575	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	76	GLN	0	-0.076	-0.054	18.257	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	78	LEU	0	0.066	0.033	11.671	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	79	ALA	0	-0.007	-0.006	14.323	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	80	LYS	1	0.930	0.959	16.654	0.178	0.178	0.000	0.000	0.000	0.000
34	A	81	TYR	0	0.040	0.038	9.499	0.044	0.044	0.000	0.000	0.000	0.000
35	A	82	MET	0	0.028	0.009	8.722	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	83	ARG	1	0.922	0.960	12.896	0.222	0.222	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.015	-0.023	15.322	0.028	0.028	0.000	0.000	0.000	0.000
38	A	85	TRP	0	0.021	0.014	8.110	0.048	0.048	0.000	0.000	0.000	0.000
39	A	86	ASN	0	0.013	0.011	12.810	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	87	VAL	0	-0.034	-0.006	14.703	0.028	0.028	0.000	0.000	0.000	0.000
41	A	88	ILE	0	0.018	0.007	14.153	0.024	0.024	0.000	0.000	0.000	0.000
42	A	89	SER	0	-0.005	-0.007	12.303	0.035	0.035	0.000	0.000	0.000	0.000
43	A	90	LYS	1	0.992	0.997	14.391	0.195	0.195	0.000	0.000	0.000	0.000
44	A	91	ALA	0	-0.015	0.003	17.844	0.025	0.025	0.000	0.000	0.000	0.000
45	A	92	TYR	0	0.010	-0.002	15.198	0.020	0.020	0.000	0.000	0.000	0.000
46	A	93	ILE	0	0.017	-0.005	14.598	0.019	0.019	0.000	0.000	0.000	0.000
47	A	94	SER	0	-0.038	-0.034	18.408	0.023	0.023	0.000	0.000	0.000	0.000
48	A	95	ARG	1	0.890	0.950	21.128	0.125	0.125	0.000	0.000	0.000	0.000
49	A	96	ILE	0	-0.043	-0.008	17.589	0.011	0.011	0.000	0.000	0.000	0.000
50	A	97	GLN	0	-0.028	0.005	21.826	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ALA)