FMO DATABASE

FMODB ID: YZYG2

Calculation Name: 3NWH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NWH

Chain ID: C

ChEMBL ID:

UniProt ID: Q10589

Base Structure: X-ray

Registration Date: 2023-06-21

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-474064.505018
FMO2-HF: Nuclear repulsion	432345.381227
FMO2-HF: Total energy	-41719.123791
FMO2-MP2: Total energy	-41836.838023

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(C:48:ALA)

Summations of interaction energy for fragment #1(C:48:ALA)

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.
-20.526	-16.332	8.531	-6.512	-6.213	-0.058

Interaction energy analysis for fragmet #1(C:48:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.013

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

Sort

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	C	50	SER	0	0.049	0.007	3.786	-3.059	-1.310	0.006	-0.883	-0.872	0.005
4	C	51	GLU	-1	-0.878	-0.925	1.995	-17.949	-15.802	8.525	-5.517	-5.156	-0.063
5	C	52	ALA	0	0.042	0.021	4.040	0.370	0.668	0.000	-0.112	-0.185	0.000
6	C	53	CYS	0	-0.051	-0.025	5.982	0.345	0.345	0.000	0.000	0.000	0.000
7	C	54	ARG	1	0.924	0.967	7.214	0.194	0.194	0.000	0.000	0.000	0.000
8	C	55	ASP	-1	-0.852	-0.929	8.301	-0.886	-0.886	0.000	0.000	0.000	0.000
9	C	56	GLY	0	-0.013	0.003	9.795	0.111	0.111	0.000	0.000	0.000	0.000
10	C	57	LEU	0	-0.017	-0.012	11.787	0.066	0.066	0.000	0.000	0.000	0.000
11	C	58	ARG	1	0.860	0.906	12.757	0.370	0.370	0.000	0.000	0.000	0.000
12	C	59	ALA	0	0.034	0.021	14.076	0.031	0.031	0.000	0.000	0.000	0.000
13	C	60	VAL	0	0.019	0.013	15.934	0.034	0.034	0.000	0.000	0.000	0.000
14	C	61	MET	0	-0.030	-0.025	17.469	0.034	0.034	0.000	0.000	0.000	0.000
15	C	62	GLU	-1	-0.801	-0.869	18.352	-0.185	-0.185	0.000	0.000	0.000	0.000
16	C	63	CYS	0	-0.033	-0.020	19.637	0.010	0.010	0.000	0.000	0.000	0.000
17	C	64	ARG	1	0.918	0.959	21.768	0.028	0.028	0.000	0.000	0.000	0.000
18	C	65	ASN	0	-0.009	0.002	22.471	0.021	0.021	0.000	0.000	0.000	0.000
19	C	66	VAL	0	0.035	0.016	24.090	0.007	0.007	0.000	0.000	0.000	0.000
20	C	67	THR	0	-0.074	-0.056	26.114	0.010	0.010	0.000	0.000	0.000	0.000
21	C	68	HIS	0	-0.029	-0.019	26.220	0.004	0.004	0.000	0.000	0.000	0.000
22	C	69	LEU	0	0.052	0.035	29.121	0.004	0.004	0.000	0.000	0.000	0.000
23	C	70	LEU	0	0.008	-0.006	29.174	0.004	0.004	0.000	0.000	0.000	0.000
24	C	71	GLN	0	0.016	0.009	32.282	0.003	0.003	0.000	0.000	0.000	0.000
25	C	72	GLN	0	-0.039	-0.001	32.549	0.004	0.004	0.000	0.000	0.000	0.000
26	C	73	GLU	-1	-0.891	-0.950	34.323	-0.058	-0.058	0.000	0.000	0.000	0.000
27	C	74	LEU	0	-0.040	-0.019	35.204	0.002	0.002	0.000	0.000	0.000	0.000
28	C	75	THR	0	-0.041	-0.020	38.242	0.005	0.005	0.000	0.000	0.000	0.000
29	C	76	GLU	-1	-0.798	-0.889	39.652	-0.032	-0.032	0.000	0.000	0.000	0.000
30	C	77	ALA	0	-0.008	-0.004	40.614	0.001	0.001	0.000	0.000	0.000	0.000
31	C	78	GLN	0	-0.078	-0.042	42.386	0.002	0.002	0.000	0.000	0.000	0.000
32	C	79	LYS	1	0.821	0.886	42.636	0.033	0.033	0.000	0.000	0.000	0.000
33	C	80	GLY	0	0.060	0.040	45.558	0.001	0.001	0.000	0.000	0.000	0.000
34	C	81	PHE	0	-0.044	-0.030	44.028	0.001	0.001	0.000	0.000	0.000	0.000
35	C	82	GLN	0	0.041	0.030	47.884	0.000	0.000	0.000	0.000	0.000	0.000
36	C	83	ASP	-1	-0.871	-0.929	49.804	-0.026	-0.026	0.000	0.000	0.000	0.000
37	C	84	VAL	0	-0.071	-0.026	51.027	0.001	0.001	0.000	0.000	0.000	0.000
38	C	85	GLU	-1	-0.944	-0.966	52.802	-0.019	-0.019	0.000	0.000	0.000	0.000
39	C	86	ALA	0	0.025	0.011	54.642	0.001	0.001	0.000	0.000	0.000	0.000
40	C	87	GLN	0	-0.041	-0.029	54.036	0.001	0.001	0.000	0.000	0.000	0.000
41	C	88	ALA	0	0.001	0.003	57.103	0.001	0.001	0.000	0.000	0.000	0.000
42	C	89	ALA	0	0.013	0.006	58.785	0.001	0.001	0.000	0.000	0.000	0.000
43	C	90	THR	0	-0.028	-0.023	60.499	0.001	0.001	0.000	0.000	0.000	0.000
44	C	91	CYS	0	-0.018	-0.007	61.820	0.001	0.001	0.000	0.000	0.000	0.000
45	C	92	ASN	0	-0.036	-0.014	62.975	0.001	0.001	0.000	0.000	0.000	0.000
46	C	93	HIS	0	0.038	0.015	64.735	0.001	0.001	0.000	0.000	0.000	0.000
47	C	94	THR	0	-0.017	-0.014	66.160	0.001	0.001	0.000	0.000	0.000	0.000
48	C	95	VAL	0	-0.013	-0.013	66.567	0.000	0.000	0.000	0.000	0.000	0.000
49	C	96	MET	0	0.017	0.009	68.514	0.000	0.000	0.000	0.000	0.000	0.000
50	C	97	ALA	0	0.010	0.009	71.015	0.001	0.001	0.000	0.000	0.000	0.000
51	C	98	LEU	0	-0.004	0.006	70.621	0.000	0.000	0.000	0.000	0.000	0.000
52	C	99	MET	0	-0.030	-0.017	70.466	0.000	0.000	0.000	0.000	0.000	0.000
53	C	100	ALA	0	0.024	0.015	74.985	0.000	0.000	0.000	0.000	0.000	0.000
54	C	101	SER	0	-0.030	-0.025	76.601	0.001	0.001	0.000	0.000	0.000	0.000
55	C	102	LEU	0	-0.008	-0.002	76.747	0.000	0.000	0.000	0.000	0.000	0.000
56	C	103	ASP	-1	-0.844	-0.909	79.340	-0.012	-0.012	0.000	0.000	0.000	0.000
57	C	104	ALA	0	0.006	0.009	81.166	0.000	0.000	0.000	0.000	0.000	0.000
58	C	105	GLU	-1	-0.847	-0.920	82.566	-0.011	-0.011	0.000	0.000	0.000	0.000
59	C	106	LYS	1	0.770	0.871	80.280	0.012	0.012	0.000	0.000	0.000	0.000
60	C	107	ALA	0	0.028	0.020	85.431	0.000	0.000	0.000	0.000	0.000	0.000
61	C	108	GLN	0	-0.084	-0.052	86.666	0.001	0.001	0.000	0.000	0.000	0.000
62	C	109	GLY	0	0.008	0.002	88.162	0.000	0.000	0.000	0.000	0.000	0.000
63	C	110	GLN	0	-0.069	-0.045	89.466	0.000	0.000	0.000	0.000	0.000	0.000
64	C	111	LYS	1	0.833	0.902	91.334	0.008	0.008	0.000	0.000	0.000	0.000
65	C	112	LYS	1	0.885	0.926	90.704	0.009	0.009	0.000	0.000	0.000	0.000
66	C	113	VAL	0	-0.014	0.005	93.381	0.000	0.000	0.000	0.000	0.000	0.000
67	C	114	GLU	-1	-0.838	-0.907	94.978	-0.008	-0.008	0.000	0.000	0.000	0.000
68	C	115	GLU	-1	-0.857	-0.903	97.342	-0.007	-0.007	0.000	0.000	0.000	0.000
69	C	116	LEU	0	0.004	0.001	97.439	0.000	0.000	0.000	0.000	0.000	0.000
70	C	117	GLU	-1	-0.913	-0.962	98.256	-0.009	-0.009	0.000	0.000	0.000	0.000
71	C	118	GLY	0	0.028	0.033	101.587	0.000	0.000	0.000	0.000	0.000	0.000
72	C	119	GLU	-1	-0.940	-0.969	103.377	-0.007	-0.007	0.000	0.000	0.000	0.000
73	C	120	ILE	0	0.004	-0.005	103.298	0.000	0.000	0.000	0.000	0.000	0.000
74	C	121	THR	0	-0.023	-0.009	104.845	0.000	0.000	0.000	0.000	0.000	0.000
75	C	122	THR	0	-0.048	-0.041	107.440	0.000	0.000	0.000	0.000	0.000	0.000
76	C	123	LEU	0	-0.043	-0.020	107.772	0.000	0.000	0.000	0.000	0.000	0.000
77	C	124	ASN	0	-0.046	-0.031	108.564	0.000	0.000	0.000	0.000	0.000	0.000
78	C	125	HIS	0	-0.025	-0.014	110.985	0.000	0.000	0.000	0.000	0.000	0.000
79	C	126	LYS	1	1.013	1.010	112.036	0.006	0.006	0.000	0.000	0.000	0.000
80	C	127	LEU	0	-0.002	0.012	113.913	0.000	0.000	0.000	0.000	0.000	0.000
81	C	128	GLN	0	-0.008	0.006	114.112	0.000	0.000	0.000	0.000	0.000	0.000
82	C	129	ASP	-1	-0.880	-0.943	117.462	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	130	ALA	0	-0.020	-0.015	119.430	0.000	0.000	0.000	0.000	0.000	0.000
84	C	131	SER	0	-0.046	-0.036	119.297	0.000	0.000	0.000	0.000	0.000	0.000
85	C	132	ALA	0	-0.010	-0.004	121.929	0.000	0.000	0.000	0.000	0.000	0.000
86	C	133	GLU	-1	-0.773	-0.852	123.872	-0.005	-0.005	0.000	0.000	0.000	0.000
87	C	134	VAL	0	-0.014	-0.010	124.481	0.000	0.000	0.000	0.000	0.000	0.000
88	C	135	GLU	-1	-0.850	-0.905	125.437	-0.006	-0.006	0.000	0.000	0.000	0.000
89	C	136	ARG	1	0.713	0.816	127.766	0.005	0.005	0.000	0.000	0.000	0.000
90	C	137	LEU	0	0.024	0.008	128.786	0.000	0.000	0.000	0.000	0.000	0.000
91	C	138	ARG	1	0.875	0.926	125.386	0.006	0.006	0.000	0.000	0.000	0.000
92	C	139	ARG	1	0.894	0.937	128.249	0.005	0.005	0.000	0.000	0.000	0.000
93	C	140	GLU	-1	-0.858	-0.909	134.263	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	141	ASN	0	-0.029	-0.020	134.792	0.000	0.000	0.000	0.000	0.000	0.000
95	C	142	GLN	0	0.026	0.021	135.468	0.000	0.000	0.000	0.000	0.000	0.000
96	C	143	VAL	0	0.033	0.017	137.859	0.000	0.000	0.000	0.000	0.000	0.000
97	C	144	LEU	0	-0.050	-0.031	138.961	0.000	0.000	0.000	0.000	0.000	0.000
98	C	145	SER	0	-0.054	-0.035	140.196	0.000	0.000	0.000	0.000	0.000	0.000
99	C	146	VAL	0	0.003	0.001	141.572	0.000	0.000	0.000	0.000	0.000	0.000
100	C	147	ARG	1	0.970	0.985	142.889	0.004	0.004	0.000	0.000	0.000	0.000
101	C	148	ILE	0	-0.066	-0.020	143.659	0.000	0.000	0.000	0.000	0.000	0.000
102	C	149	ALA	0	-0.025	-0.010	145.866	0.000	0.000	0.000	0.000	0.000	0.000
103	C	150	ASP	-1	-0.901	-0.948	147.718	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	151	LYS	1	0.871	0.943	150.026	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:48:ALA)