FMO DATABASE

FMODB ID: K3673

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

Total energy (hartree)

FMO2-HF: Electronic energy	-202664.204718
FMO2-HF: Nuclear repulsion	181571.301007
FMO2-HF: Total energy	-21092.90371
FMO2-MP2: Total energy	-21151.782587

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.
-15.199	-11.171	4.57	-3.827	-4.771	0.027

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 : 0.041 / q_NPA : 0.022

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	-0.025	0.001	2.119	-8.041	-4.776	4.535	-3.587	-4.213	0.027
4	A	85	ASP	-1	-0.857	-0.936	3.797	-7.135	-6.372	0.035	-0.240	-0.558	0.000
5	A	86	TRP	0	0.020	0.015	5.964	0.313	0.313	0.000	0.000	0.000	0.000
6	A	87	GLU	-1	-0.819	-0.907	6.882	0.198	0.198	0.000	0.000	0.000	0.000
7	A	88	VAL	0	-0.019	-0.003	7.858	0.015	0.015	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.917	-0.954	9.847	-0.785	-0.785	0.000	0.000	0.000	0.000
9	A	90	ARG	1	0.844	0.901	11.392	0.092	0.092	0.000	0.000	0.000	0.000
10	A	91	ALA	0	-0.012	-0.008	12.290	0.024	0.024	0.000	0.000	0.000	0.000
11	A	92	GLU	-1	-0.855	-0.910	14.034	-0.196	-0.196	0.000	0.000	0.000	0.000
12	A	93	LEU	0	0.010	-0.001	15.375	0.020	0.020	0.000	0.000	0.000	0.000
13	A	94	GLN	0	-0.024	-0.019	16.754	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	95	ALA	0	0.002	0.010	18.189	0.012	0.012	0.000	0.000	0.000	0.000
15	A	96	ARG	1	0.867	0.920	18.746	0.193	0.193	0.000	0.000	0.000	0.000
16	A	97	ILE	0	0.002	0.001	20.272	0.007	0.007	0.000	0.000	0.000	0.000
17	A	98	ALA	0	-0.020	-0.014	22.500	0.006	0.006	0.000	0.000	0.000	0.000
18	A	99	MET	0	-0.014	0.003	24.210	0.006	0.006	0.000	0.000	0.000	0.000
19	A	100	LEU	0	0.049	0.030	25.574	0.002	0.002	0.000	0.000	0.000	0.000
20	A	101	GLN	0	-0.027	-0.014	25.269	0.005	0.005	0.000	0.000	0.000	0.000
21	A	102	GLY	0	-0.009	-0.002	28.381	0.004	0.004	0.000	0.000	0.000	0.000
22	A	103	GLU	-1	-0.901	-0.954	30.155	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	104	ARG	1	0.924	0.955	30.085	0.052	0.052	0.000	0.000	0.000	0.000
24	A	105	LYS	1	0.925	0.961	32.568	0.002	0.002	0.000	0.000	0.000	0.000
25	A	106	GLY	0	0.015	0.013	34.394	0.004	0.004	0.000	0.000	0.000	0.000
26	A	107	GLN	0	0.041	0.013	36.314	0.002	0.002	0.000	0.000	0.000	0.000
27	A	108	GLU	-1	-0.794	-0.876	37.193	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	109	ASN	0	-0.018	-0.014	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	110	LEU	0	0.038	0.027	40.434	0.001	0.001	0.000	0.000	0.000	0.000
30	A	111	LYS	1	0.863	0.917	41.176	0.030	0.030	0.000	0.000	0.000	0.000
31	A	112	LYS	1	0.825	0.904	40.402	0.019	0.019	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.791	-0.877	45.066	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	114	LEU	0	-0.010	0.000	45.390	0.001	0.001	0.000	0.000	0.000	0.000
34	A	115	VAL	0	0.019	0.014	48.065	0.000	0.000	0.000	0.000	0.000	0.000
35	A	116	ARG	1	0.837	0.889	47.221	0.005	0.005	0.000	0.000	0.000	0.000
36	A	117	ARG	1	0.956	0.980	50.881	0.007	0.007	0.000	0.000	0.000	0.000
37	A	118	ILE	0	0.021	0.010	51.094	0.001	0.001	0.000	0.000	0.000	0.000
38	A	119	LYS	1	0.814	0.889	53.961	0.017	0.017	0.000	0.000	0.000	0.000
39	A	120	MET	0	0.004	0.004	55.242	0.000	0.000	0.000	0.000	0.000	0.000
40	A	121	LEU	0	-0.001	0.001	55.398	0.001	0.001	0.000	0.000	0.000	0.000
41	A	122	GLU	-1	-0.807	-0.887	57.206	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	123	MET	0	-0.055	-0.023	59.516	0.001	0.001	0.000	0.000	0.000	0.000
43	A	124	ALA	0	0.036	0.017	61.329	0.000	0.000	0.000	0.000	0.000	0.000
44	A	125	LEU	0	-0.002	0.002	62.602	0.000	0.000	0.000	0.000	0.000	0.000
45	A	126	LYS	1	0.922	0.952	64.340	0.010	0.010	0.000	0.000	0.000	0.000
46	A	127	GLN	0	-0.040	-0.028	64.676	0.000	0.000	0.000	0.000	0.000	0.000
47	A	128	GLU	-1	-0.905	-0.948	66.899	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	129	ARG	1	0.883	0.946	66.196	0.011	0.011	0.000	0.000	0.000	0.000
49	A	130	ALA	0	-0.041	0.001	70.782	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)