FMO DATABASE

FMODB ID: Q137Y

Calculation Name: 4N6J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N6J

Chain ID: A

ChEMBL ID:

UniProt ID: Q13033

Base Structure: X-ray

Registration Date: 2023-06-20

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	49
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-202442.718191
FMO2-HF: Nuclear repulsion	181349.924621
FMO2-HF: Total energy	-21092.793569
FMO2-MP2: Total energy	-21151.714095

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:82:SER)

Summations of interaction energy for fragment #1(A:82: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.
-12.23	-5.875	2.076	-3.88	-4.551	0.03

Interaction energy analysis for fragmet #1(A:82:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / 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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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	84	MET	0	-0.014	0.002	2.337	-8.184	-2.296	2.061	-3.787	-4.162	0.029
4	A	85	ASP	-1	-0.857	-0.930	3.979	-3.952	-3.485	0.015	-0.093	-0.389	0.001
5	A	86	TRP	0	0.007	0.005	6.334	0.244	0.244	0.000	0.000	0.000	0.000
6	A	87	GLU	-1	-0.856	-0.931	7.119	0.077	0.077	0.000	0.000	0.000	0.000
7	A	88	VAL	0	-0.018	-0.006	8.048	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.901	-0.950	10.063	-0.662	-0.662	0.000	0.000	0.000	0.000
9	A	90	ARG	1	0.864	0.918	11.581	0.130	0.130	0.000	0.000	0.000	0.000
10	A	91	ALA	0	-0.017	-0.016	12.724	0.015	0.015	0.000	0.000	0.000	0.000
11	A	92	GLU	-1	-0.859	-0.915	14.354	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	93	LEU	0	0.003	-0.005	15.838	0.011	0.011	0.000	0.000	0.000	0.000
13	A	94	GLN	0	-0.018	-0.016	17.250	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	95	ALA	0	0.004	0.014	18.635	0.010	0.010	0.000	0.000	0.000	0.000
15	A	96	ARG	1	0.889	0.935	19.419	0.144	0.144	0.000	0.000	0.000	0.000
16	A	97	ILE	0	-0.009	0.001	20.938	0.003	0.003	0.000	0.000	0.000	0.000
17	A	98	ALA	0	-0.006	-0.004	22.992	0.005	0.005	0.000	0.000	0.000	0.000
18	A	99	MET	0	-0.015	0.001	24.682	0.006	0.006	0.000	0.000	0.000	0.000
19	A	100	LEU	0	0.038	0.021	25.990	0.001	0.001	0.000	0.000	0.000	0.000
20	A	101	GLN	0	-0.057	-0.037	26.353	0.009	0.009	0.000	0.000	0.000	0.000
21	A	102	GLY	0	0.002	-0.001	28.823	0.004	0.004	0.000	0.000	0.000	0.000
22	A	103	GLU	-1	-0.917	-0.952	30.626	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	104	ARG	1	0.969	0.980	31.166	0.049	0.049	0.000	0.000	0.000	0.000
24	A	105	LYS	1	0.935	0.970	33.069	0.004	0.004	0.000	0.000	0.000	0.000
25	A	106	GLY	0	0.017	0.010	34.810	0.002	0.002	0.000	0.000	0.000	0.000
26	A	107	GLN	0	0.034	0.006	36.642	0.001	0.001	0.000	0.000	0.000	0.000
27	A	108	GLU	-1	-0.807	-0.866	37.881	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	109	ASN	0	-0.035	-0.037	39.139	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	110	LEU	0	0.037	0.034	40.790	0.001	0.001	0.000	0.000	0.000	0.000
30	A	111	LYS	1	0.878	0.923	41.808	0.027	0.027	0.000	0.000	0.000	0.000
31	A	112	LYS	1	0.856	0.905	41.032	0.019	0.019	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.825	-0.897	45.284	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	114	LEU	0	-0.023	-0.013	45.857	0.001	0.001	0.000	0.000	0.000	0.000
34	A	115	VAL	0	0.005	0.006	48.375	0.000	0.000	0.000	0.000	0.000	0.000
35	A	116	ARG	1	0.863	0.915	47.482	0.006	0.006	0.000	0.000	0.000	0.000
36	A	117	ARG	1	0.962	0.985	51.381	0.006	0.006	0.000	0.000	0.000	0.000
37	A	118	ILE	0	0.018	0.010	51.588	0.000	0.000	0.000	0.000	0.000	0.000
38	A	119	LYS	1	0.827	0.904	54.389	0.015	0.015	0.000	0.000	0.000	0.000
39	A	120	MET	0	0.008	0.002	55.818	0.000	0.000	0.000	0.000	0.000	0.000
40	A	121	LEU	0	-0.003	0.002	55.902	0.001	0.001	0.000	0.000	0.000	0.000
41	A	122	GLU	-1	-0.811	-0.892	57.750	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	123	MET	0	-0.055	-0.024	60.164	0.000	0.000	0.000	0.000	0.000	0.000
43	A	124	ALA	0	0.040	0.014	61.896	0.000	0.000	0.000	0.000	0.000	0.000
44	A	125	LEU	0	-0.001	0.005	63.190	0.000	0.000	0.000	0.000	0.000	0.000
45	A	126	LYS	1	0.923	0.955	64.978	0.009	0.009	0.000	0.000	0.000	0.000
46	A	127	GLN	0	-0.045	-0.038	65.381	0.000	0.000	0.000	0.000	0.000	0.000
47	A	128	GLU	-1	-0.915	-0.944	67.515	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	129	ARG	1	0.874	0.936	66.643	0.010	0.010	0.000	0.000	0.000	0.000
49	A	130	ALA	0	-0.033	0.010	71.110	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:SER)