FMO DATABASE

FMODB ID: 2NK9R

Calculation Name: 4ASN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ASN

Chain ID: A

ChEMBL ID:

UniProt ID: Q848W2

Base Structure: X-ray

Registration Date: 2023-09-20

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-647017.727101
FMO2-HF: Nuclear repulsion	611466.327224
FMO2-HF: Total energy	-35551.399877
FMO2-MP2: Total energy	-35657.442288

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-28.96	-24.283	11.422	-8.221	-7.878	-0.032

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.035

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	4	TYR	0	0.032	-0.006	3.406	0.442	2.322	0.077	-0.783	-1.175	0.003
4	A	5	PHE	0	0.001	0.010	1.940	-5.562	-5.130	6.268	-3.444	-3.256	0.017
5	A	6	GLU	-1	-0.877	-0.949	1.926	-25.522	-23.240	5.078	-3.989	-3.371	-0.052
6	A	7	GLU	-1	-0.839	-0.887	4.934	-0.333	-0.250	-0.001	-0.005	-0.076	0.000
7	A	8	VAL	0	-0.042	-0.021	6.895	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.049	-0.002	6.441	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.854	0.917	7.983	1.455	1.455	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.828	0.909	10.891	0.230	0.230	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.059	-0.020	11.177	0.081	0.081	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.024	-0.032	14.233	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.066	0.019	17.680	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.824	-0.891	20.223	0.056	0.056	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.814	-0.886	15.764	0.191	0.191	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.029	0.007	15.077	0.028	0.028	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.036	-0.020	17.408	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.036	0.008	20.020	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.025	0.003	13.816	0.010	0.010	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.045	0.011	17.892	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.014	-0.016	19.339	0.010	0.010	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.014	-0.009	19.326	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.008	-0.006	16.992	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.037	-0.003	20.094	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.067	-0.038	23.254	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.903	-0.938	22.245	0.154	0.154	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.042	0.038	22.347	0.014	0.014	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.059	-0.049	18.349	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.017	0.005	19.281	0.027	0.027	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.021	0.013	21.599	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.019	-0.024	23.896	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.836	0.916	23.747	-0.201	-0.201	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.050	-0.001	24.358	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.039	0.019	25.229	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	LYN	0	-0.001	0.009	26.612	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.945	0.970	25.046	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.002	-0.025	28.103	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.019	0.000	29.548	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.008	-0.004	23.946	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.026	-0.029	27.831	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.948	-0.972	29.526	0.066	0.066	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.900	-0.920	28.806	0.068	0.068	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.099	-0.049	24.568	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.884	-0.930	28.908	0.046	0.046	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.033	-0.015	24.028	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.002	-0.021	29.479	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.060	0.025	30.348	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.004	-0.017	28.618	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.031	-0.030	25.281	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.126	0.067	24.916	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.906	0.943	24.866	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.887	0.954	23.268	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.042	0.027	19.798	0.017	0.017	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.021	-0.006	19.742	0.031	0.031	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.008	-0.009	20.372	0.028	0.028	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.856	0.942	14.416	-0.187	-0.187	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.024	0.008	15.235	0.057	0.057	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.867	-0.908	15.348	0.334	0.334	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.001	0.010	15.919	0.050	0.050	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.102	-0.046	11.360	0.033	0.033	0.000	0.000	0.000	0.000
61	A	62	HIS	0	0.000	-0.002	11.160	0.138	0.138	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.015	-0.016	8.118	0.066	0.066	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.015	-0.016	13.228	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.013	0.007	16.803	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.053	-0.047	19.159	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.053	-0.028	22.663	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.016	-0.028	25.618	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.013	0.023	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.004	-0.006	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.888	0.935	33.322	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.781	-0.858	31.495	0.110	0.110	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.023	0.006	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.922	0.958	26.834	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.010	-0.008	21.847	0.010	0.010	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.000	-0.003	18.556	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.029	0.015	15.731	0.024	0.024	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.034	-0.013	12.705	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.856	-0.924	9.950	0.797	0.797	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.048	-0.032	7.372	0.049	0.049	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.056	0.017	9.725	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.024	0.000	12.333	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.011	0.000	5.674	-0.206	-0.206	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.059	-0.002	9.461	-0.158	-0.158	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.005	0.005	10.237	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.052	-0.031	12.298	-0.086	-0.086	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.013	-0.011	5.322	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.020	-0.014	10.962	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.027	-0.002	13.075	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	90	HIS	0	-0.019	0.003	15.027	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.059	-0.016	12.158	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)