FMO DATABASE

FMODB ID: 4JVMN

Calculation Name: 3CA7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CA7

Chain ID: A

ChEMBL ID:

UniProt ID: Q01083

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

Total energy (hartree)

FMO2-HF: Electronic energy	-243988.958904
FMO2-HF: Nuclear repulsion	222210.553047
FMO2-HF: Total energy	-21778.405856
FMO2-MP2: Total energy	-21836.395795

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:48:THR)

Summations of interaction energy for fragment #1(A:48:THR)

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.
-2.699	-0.041	0.372	-1.279	-1.751	-0.008

Interaction energy analysis for fragmet #1(A:48:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.024

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	50	PRO	0	0.009	0.012	2.796	-3.264	-0.606	0.372	-1.279	-1.751	-0.008
4	A	51	THR	0	0.019	0.003	4.934	0.541	0.541	0.000	0.000	0.000	0.000
5	A	52	TYR	0	-0.048	-0.026	7.100	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	53	LYS	1	0.869	0.914	10.874	0.350	0.350	0.000	0.000	0.000	0.000
7	A	54	CYS	0	-0.042	-0.020	14.150	0.012	0.012	0.000	0.000	0.000	0.000
8	A	55	PRO	0	0.030	0.012	15.963	0.003	0.003	0.000	0.000	0.000	0.000
9	A	56	GLU	-1	-0.872	-0.942	19.409	-0.149	-0.149	0.000	0.000	0.000	0.000
10	A	57	THR	0	-0.014	-0.003	22.219	0.008	0.008	0.000	0.000	0.000	0.000
11	A	58	PHE	0	-0.026	-0.024	18.371	0.013	0.013	0.000	0.000	0.000	0.000
12	A	59	ASP	-1	-0.849	-0.910	17.825	-0.213	-0.213	0.000	0.000	0.000	0.000
13	A	60	ALA	0	0.004	0.025	19.690	0.010	0.010	0.000	0.000	0.000	0.000
14	A	61	TRP	0	-0.011	-0.024	23.038	0.013	0.013	0.000	0.000	0.000	0.000
15	A	62	TYR	0	-0.045	-0.023	16.908	0.017	0.017	0.000	0.000	0.000	0.000
16	A	63	CYS	0	-0.023	0.021	13.352	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	64	LEU	0	0.025	0.004	19.790	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	65	ASN	0	-0.069	-0.056	21.123	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	66	ASP	-1	-0.915	-0.953	21.758	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	67	ALA	0	-0.060	-0.014	17.146	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	68	HIS	0	0.022	0.020	14.351	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	70	PHE	0	-0.012	-0.008	8.065	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	71	ALA	0	0.017	-0.007	11.156	0.102	0.102	0.000	0.000	0.000	0.000
24	A	72	VAL	0	0.036	0.027	6.509	-0.261	-0.261	0.000	0.000	0.000	0.000
25	A	73	LYS	1	0.828	0.898	9.182	0.511	0.511	0.000	0.000	0.000	0.000
26	A	74	ILE	0	0.006	-0.001	8.651	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	75	ALA	0	-0.012	-0.011	11.024	0.007	0.007	0.000	0.000	0.000	0.000
28	A	76	ASP	-1	-0.830	-0.907	13.772	-0.222	-0.222	0.000	0.000	0.000	0.000
29	A	77	LEU	0	-0.004	0.005	14.556	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	78	PRO	0	-0.035	-0.020	13.641	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	79	VAL	0	-0.006	0.007	11.877	0.073	0.073	0.000	0.000	0.000	0.000
32	A	80	TYR	0	0.004	-0.012	12.092	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	81	SER	0	-0.035	-0.017	11.200	0.105	0.105	0.000	0.000	0.000	0.000
34	A	83	GLU	-1	-0.930	-0.957	10.242	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	84	CYS	0	-0.069	-0.020	13.183	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	85	ALA	0	0.082	0.053	15.860	0.010	0.010	0.000	0.000	0.000	0.000
37	A	86	ILE	0	0.017	-0.020	17.951	0.024	0.024	0.000	0.000	0.000	0.000
38	A	87	GLY	0	0.010	0.010	19.543	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	88	PHE	0	-0.020	-0.010	20.182	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	89	MET	0	0.035	0.021	17.983	0.026	0.026	0.000	0.000	0.000	0.000
41	A	90	GLY	0	0.015	0.007	18.237	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	91	GLN	0	-0.002	0.010	17.443	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	92	ARG	1	0.868	0.907	17.604	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	94	GLU	-1	-0.803	-0.906	19.802	0.102	0.102	0.000	0.000	0.000	0.000
45	A	95	TYR	0	-0.039	-0.014	22.562	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	96	LYS	1	0.852	0.940	23.049	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.944	-0.968	20.484	0.190	0.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:THR)