FMO DATABASE

FMODB ID: 6Y48Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-240171.006247
FMO2-HF: Nuclear repulsion	218186.87439
FMO2-HF: Total energy	-21984.131857
FMO2-MP2: Total energy	-22044.587192

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.
-3.489	0.022	0.144	-1.524	-2.131	0.004

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 : 0.024 / q_NPA : 0.000

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	A	48	GLU	-1	-0.891	-0.956	2.824	-4.008	-1.148	0.138	-1.377	-1.621	0.004
4	A	49	LEU	0	0.058	0.034	3.166	-0.725	-0.203	0.007	-0.131	-0.398	0.000
5	A	50	VAL	0	0.002	-0.004	4.935	0.376	0.505	-0.001	-0.016	-0.112	0.000
6	A	51	ASN	0	-0.007	0.002	7.398	0.160	0.160	0.000	0.000	0.000	0.000
7	A	52	LYS	1	0.999	1.027	7.467	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	53	ILE	0	-0.023	-0.003	8.849	0.060	0.060	0.000	0.000	0.000	0.000
9	A	54	SER	0	-0.027	-0.025	11.217	0.078	0.078	0.000	0.000	0.000	0.000
10	A	55	GLU	-1	-0.900	-0.948	12.308	0.057	0.057	0.000	0.000	0.000	0.000
11	A	56	ASN	0	-0.054	-0.036	12.777	0.028	0.028	0.000	0.000	0.000	0.000
12	A	57	CYS	0	-0.068	-0.052	15.141	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	58	PHE	0	-0.004	0.006	16.743	0.019	0.019	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.894	-0.957	18.441	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	60	LYS	1	0.797	0.905	17.871	0.131	0.131	0.000	0.000	0.000	0.000
16	A	61	CYS	0	-0.076	-0.010	21.216	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	62	LEU	0	-0.008	0.013	21.142	0.007	0.007	0.000	0.000	0.000	0.000
18	A	63	THR	0	0.019	0.009	24.249	0.003	0.003	0.000	0.000	0.000	0.000
19	A	64	SER	0	-0.022	-0.015	26.948	0.001	0.001	0.000	0.000	0.000	0.000
20	A	65	PRO	0	0.016	-0.008	28.778	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	66	TYR	0	-0.025	-0.004	24.299	0.002	0.002	0.000	0.000	0.000	0.000
22	A	67	ALA	0	0.010	0.025	27.673	0.000	0.000	0.000	0.000	0.000	0.000
23	A	68	THR	0	-0.002	-0.010	29.230	0.001	0.001	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.981	0.994	24.290	0.052	0.052	0.000	0.000	0.000	0.000
25	A	70	ASN	0	-0.010	-0.018	24.473	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.840	-0.935	22.045	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	72	ALA	0	0.040	0.023	21.875	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	74	ILE	0	0.040	0.018	17.252	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	75	ASP	-1	-0.863	-0.920	17.921	-0.225	-0.225	0.000	0.000	0.000	0.000
30	A	76	GLN	0	-0.078	-0.043	18.395	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	78	LEU	0	0.073	0.034	11.758	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	79	ALA	0	-0.010	-0.009	14.615	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	80	LYS	1	0.907	0.934	16.592	0.152	0.152	0.000	0.000	0.000	0.000
34	A	81	TYR	0	0.059	0.043	9.471	0.037	0.037	0.000	0.000	0.000	0.000
35	A	82	MET	0	0.010	0.000	8.928	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	83	ARG	1	0.923	0.956	13.295	0.225	0.225	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.016	-0.015	15.055	0.032	0.032	0.000	0.000	0.000	0.000
38	A	85	TRP	0	0.016	0.014	7.732	0.061	0.061	0.000	0.000	0.000	0.000
39	A	86	ASN	0	0.010	0.001	12.915	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	87	VAL	0	-0.015	-0.002	15.016	0.026	0.026	0.000	0.000	0.000	0.000
41	A	88	ILE	0	0.027	0.024	14.004	0.030	0.030	0.000	0.000	0.000	0.000
42	A	89	SER	0	0.002	0.004	12.619	0.038	0.038	0.000	0.000	0.000	0.000
43	A	90	LYS	1	0.990	0.997	14.639	0.187	0.187	0.000	0.000	0.000	0.000
44	A	91	ALA	0	-0.028	-0.009	18.192	0.024	0.024	0.000	0.000	0.000	0.000
45	A	92	TYR	0	-0.009	-0.012	14.721	0.023	0.023	0.000	0.000	0.000	0.000
46	A	93	ILE	0	0.027	-0.002	14.701	0.020	0.020	0.000	0.000	0.000	0.000
47	A	94	SER	0	-0.042	-0.028	18.508	0.018	0.018	0.000	0.000	0.000	0.000
48	A	95	ARG	1	0.903	0.957	20.894	0.088	0.088	0.000	0.000	0.000	0.000
49	A	96	ILE	0	-0.063	-0.015	17.176	0.012	0.012	0.000	0.000	0.000	0.000
50	A	97	GLN	0	0.000	0.016	21.450	0.003	0.003	0.000	0.000	0.000	0.000

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