FMO DATABASE

FMODB ID: LL2K9

Calculation Name: 2GUJ-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P54332

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1227921.135462
FMO2-HF: Nuclear repulsion	1173013.144099
FMO2-HF: Total energy	-54907.991363
FMO2-MP2: Total energy	-55067.184311

3D Structure Molmil

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:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
1.088	2.297	0.009	-0.572	-0.649	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

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 : 0.006

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	A	6	GLN	0	0.032	0.025	3.845	0.691	1.477	-0.005	-0.312	-0.470	0.000
4	A	7	ASN	0	-0.088	-0.027	3.557	-0.302	-0.102	0.009	-0.059	-0.150	0.000
5	A	8	THR	0	0.052	0.016	5.442	0.499	0.499	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.028	0.001	6.482	0.074	0.074	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.045	-0.028	9.947	0.007	0.007	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.063	0.028	12.575	0.003	0.003	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.971	0.985	16.315	0.053	0.053	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.904	-0.984	19.482	0.000	0.000	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.032	0.020	20.809	0.003	0.003	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.822	0.930	21.815	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.022	0.030	21.373	0.008	0.008	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.051	-0.043	23.067	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.028	0.002	25.206	0.010	0.010	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.936	-0.971	27.080	0.069	0.069	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.036	0.030	28.765	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-1.007	-0.996	30.299	0.043	0.043	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.877	-0.933	27.753	0.036	0.036	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.036	-0.012	25.828	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.028	-0.016	24.029	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	25	HIS	0	-0.135	-0.056	24.566	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.042	0.019	18.372	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.833	0.929	21.020	0.011	0.011	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.016	0.002	16.215	0.011	0.011	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.062	0.013	12.940	0.007	0.007	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.915	-0.972	8.747	-0.385	-0.385	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.022	-0.011	9.034	0.025	0.025	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.011	-0.022	3.771	-0.604	-0.387	0.005	-0.191	-0.032	-0.001
30	A	33	VAL	0	-0.011	0.013	5.851	0.325	0.325	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.888	-0.945	5.276	1.846	1.846	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.930	0.966	4.723	-1.041	-1.035	0.000	-0.010	0.003	0.000
33	A	36	ASN	0	-0.020	-0.025	6.398	-0.251	-0.251	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.905	0.954	9.192	-0.554	-0.554	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.017	-0.010	12.038	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.864	-0.944	11.542	0.300	0.300	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.055	-0.026	11.216	0.049	0.049	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.020	-0.006	10.467	0.111	0.111	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.024	0.013	8.811	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	43	MET	0	0.064	0.057	8.685	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.007	-0.022	10.779	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.871	0.950	13.187	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	46	ARG	0	0.116	0.157	14.345	0.018	0.018	0.000	0.000	0.000	0.000
44	A	47	MET	0	0.056	0.037	12.716	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.077	-0.055	16.818	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.033	-0.005	19.280	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.005	0.022	19.708	0.017	0.017	0.000	0.000	0.000	0.000
48	A	51	LYN	0	-0.043	-0.041	12.790	0.022	0.022	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.009	0.025	15.690	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.032	0.000	17.176	0.012	0.012	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.028	-0.022	14.608	0.007	0.007	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.023	-0.005	11.487	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	56	ASN	0	0.019	0.045	10.778	0.077	0.077	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.059	-0.001	8.800	0.184	0.184	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.049	-0.005	7.523	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.005	-0.018	7.936	0.069	0.069	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.020	0.009	9.527	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.043	0.020	12.206	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.023	0.057	15.351	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.008	-0.010	18.736	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	TYR	0	0.006	0.004	22.073	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.897	0.962	24.992	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.089	0.031	26.298	0.005	0.005	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.052	-0.008	28.819	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.122	0.034	31.439	0.003	0.003	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.926	0.965	33.266	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.074	0.040	24.553	0.002	0.002	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.076	0.060	29.161	0.004	0.004	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.010	-0.006	30.324	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.035	-0.017	29.236	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	MET	0	0.009	-0.007	24.713	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	MET	0	0.013	0.018	28.822	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.837	-0.960	31.321	0.043	0.043	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.018	-0.014	27.989	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.107	0.055	27.773	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.763	0.919	29.117	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.792	0.915	30.739	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.010	-0.007	29.027	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.082	-0.056	26.673	0.008	0.008	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.787	-0.850	22.059	0.107	0.107	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.071	-0.027	23.865	0.006	0.006	0.000	0.000	0.000	0.000
82	A	85	TYR	0	0.043	0.027	19.454	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.029	-0.030	20.800	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	87	THR	0	0.009	0.021	20.577	0.019	0.019	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.003	-0.004	16.674	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.017	-0.002	19.030	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.004	0.003	18.455	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.033	-0.008	20.474	0.007	0.007	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.020	-0.016	14.774	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.916	-0.939	15.150	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.824	-0.903	14.904	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.042	-0.047	16.560	0.010	0.010	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.053	-0.010	16.991	0.010	0.010	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.022	0.010	18.871	0.013	0.013	0.000	0.000	0.000	0.000
95	A	98	GLY	0	-0.036	-0.005	19.588	0.006	0.006	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.777	0.872	18.520	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.024	-0.003	22.763	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.036	-0.008	22.016	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.857	-0.921	20.654	0.030	0.030	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.892	0.970	20.777	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.014	0.008	15.097	0.007	0.007	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.053	-0.026	18.362	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.018	-0.013	13.031	0.019	0.019	0.000	0.000	0.000	0.000
104	A	107	TYR	0	-0.044	-0.031	16.666	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.805	-0.929	17.127	0.207	0.207	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.004	0.025	16.064	0.023	0.023	0.000	0.000	0.000	0.000
107	A	110	ASN	0	0.031	-0.003	16.426	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.029	-0.019	17.055	0.018	0.018	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.878	-0.932	18.792	0.093	0.093	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.004	-0.061	21.033	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.005	0.018	24.529	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.900	0.972	16.862	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.013	-0.024	21.997	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.038	-0.020	24.181	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.002	-0.040	25.365	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.094	-0.009	22.970	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-1.010	-0.991	26.580	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.067	-0.031	30.328	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.838	-0.916	30.693	0.011	0.011	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.099	-0.038	32.454	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.961	-0.991	27.198	0.038	0.038	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.015	-0.023	26.998	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.044	-0.011	20.017	0.005	0.005	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.956	-0.972	19.088	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.926	-0.979	20.942	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.964	-1.002	14.148	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.032	-0.004	16.683	0.010	0.010	0.000	0.000	0.000	0.000
128	A	131	PRO	0	-0.024	-0.026	13.133	0.014	0.014	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.025	-0.026	12.801	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.013	-0.041	12.032	0.035	0.035	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.040	0.028	9.299	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.844	-0.932	13.354	0.417	0.417	0.000	0.000	0.000	0.000
133	A	136	ASH	0	-0.159	-0.178	14.657	0.009	0.009	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.046	-0.028	12.590	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.818	-0.903	15.041	0.127	0.127	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.044	-0.036	16.681	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.021	0.028	19.317	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.942	-0.978	22.939	0.041	0.041	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.939	0.955	23.688	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.058	0.010	24.975	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	NME	0	-0.042	0.000	27.552	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )