FMO DATABASE

FMODB ID: 534RZ

Calculation Name: 3F6N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F6N

Chain ID: A

ChEMBL ID:

UniProt ID: P03551

Base Structure: X-ray

Registration Date: 2023-06-19

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-275620.568583
FMO2-HF: Nuclear repulsion	248385.182731
FMO2-HF: Total energy	-27235.385852
FMO2-MP2: Total energy	-27313.412826

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-6.135	-1.403	0.389	-1.929	-3.194	0.001

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	5	ASN	0	0.009	-0.011	3.592	-2.943	-0.956	0.029	-0.893	-1.123	0.003
4	A	6	GLN	0	-0.065	-0.033	2.833	-2.667	-1.145	0.237	-0.629	-1.131	-0.004
5	A	7	ILE	0	0.087	0.032	3.184	-0.914	0.309	0.123	-0.407	-0.940	0.002
6	A	8	GLN	0	0.020	0.008	6.141	-0.381	-0.381	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.863	0.948	5.916	-0.392	-0.392	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.797	-0.884	7.599	1.491	1.491	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.006	-0.007	9.988	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.045	-0.038	11.763	-0.156	-0.156	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.944	-0.959	12.929	0.416	0.416	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.040	0.020	13.098	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.061	-0.027	15.965	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.017	-0.027	17.547	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.847	-0.921	18.902	0.306	0.306	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.036	-0.018	20.327	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.796	0.896	21.365	-0.381	-0.381	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.050	0.034	23.629	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	21	MET	0	0.068	0.033	23.489	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.935	0.969	26.287	-0.232	-0.232	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.023	-0.009	28.219	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.860	-0.927	28.920	0.172	0.172	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.035	-0.024	28.452	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.769	0.868	32.102	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.028	0.007	34.069	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.001	0.000	33.064	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.019	-0.016	34.975	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.824	-0.883	38.139	0.112	0.112	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.010	0.010	39.685	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.019	-0.021	38.999	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.025	-0.010	42.155	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.052	-0.036	43.889	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.095	-0.034	44.794	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	ASN	0	-0.024	-0.006	47.744	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.007	-0.002	50.897	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.052	0.023	48.617	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.921	0.965	52.833	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.754	-0.869	55.608	0.059	0.059	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.017	0.015	54.235	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.031	-0.022	55.509	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.925	-0.964	58.637	0.050	0.050	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.019	-0.028	59.451	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.002	0.005	59.090	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.002	-0.001	62.083	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.010	0.004	64.361	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.814	0.892	64.740	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.010	0.002	63.724	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.021	0.007	67.723	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.008	0.008	69.834	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.824	-0.896	70.066	0.037	0.037	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.009	-0.001	70.478	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.016	-0.027	73.804	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.840	0.933	73.079	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.047	0.030	75.659	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.029	-0.013	77.578	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.014	-0.008	79.897	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.931	-0.956	80.472	0.028	0.028	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.125	-0.052	83.138	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.013	0.001	81.677	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.020	-0.022	84.762	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.018	0.012	86.984	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.939	0.979	88.814	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.856	-0.920	90.044	0.021	0.021	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.005	-0.001	90.203	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.002	-0.018	93.259	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.956	-0.975	93.990	0.020	0.020	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.034	-0.016	96.787	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.065	-0.031	96.969	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.020	0.013	100.167	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.087	-0.048	97.543	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:3:ASN)