FMO DATABASE

FMODB ID: JL549

Calculation Name: 2Q2B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q2B

Chain ID: A

ChEMBL ID:

UniProt ID: Q91V12

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:

Apendix: None

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	150
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1348976.315021
FMO2-HF: Nuclear repulsion	1289461.150608
FMO2-HF: Total energy	-59515.164413
FMO2-MP2: Total energy	-59684.261192

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:177:GLU)

Summations of interaction energy for fragment #1(A:177:GLU)

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.
-18.747	-10.666	2.59	-4.386	-6.285	0.037

Interaction energy analysis for fragmet #1(A:177:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.854 / q_NPA : -0.937

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	179	ASN	0	-0.046	-0.021	3.804	-4.837	-3.765	-0.001	-0.425	-0.647	0.003
4	A	180	THR	0	0.086	0.042	2.554	-3.873	-2.726	0.764	-0.720	-1.191	-0.004
5	A	181	VAL	0	0.005	-0.006	5.142	0.786	0.824	-0.001	-0.004	-0.033	0.000
6	A	182	SER	0	-0.012	-0.015	4.119	-2.456	-2.342	-0.001	-0.009	-0.104	0.000
7	A	183	TYR	0	-0.007	0.009	2.451	-16.011	-10.766	1.828	-3.107	-3.965	0.038
8	A	184	SER	0	-0.024	0.000	4.195	-4.552	-4.323	0.002	-0.086	-0.145	0.000
9	A	185	GLN	0	0.009	0.010	7.832	-6.539	-6.539	0.000	0.000	0.000	0.000
10	A	186	SER	0	-0.038	-0.026	9.252	2.171	2.171	0.000	0.000	0.000	0.000
11	A	187	SER	0	-0.027	-0.013	12.020	-0.989	-0.989	0.000	0.000	0.000	0.000
12	A	188	LEU	0	-0.002	0.009	15.356	0.244	0.244	0.000	0.000	0.000	0.000
13	A	189	ILE	0	-0.021	-0.011	18.476	-0.389	-0.389	0.000	0.000	0.000	0.000
14	A	190	HIS	0	0.030	0.020	21.286	-0.538	-0.538	0.000	0.000	0.000	0.000
15	A	191	LEU	0	-0.001	0.004	24.907	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	192	VAL	0	0.024	0.031	28.366	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	193	GLY	0	0.073	0.030	30.573	-0.186	-0.186	0.000	0.000	0.000	0.000
18	A	194	PRO	0	-0.067	-0.052	33.979	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	195	SER	0	0.019	-0.007	33.731	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	196	ASP	-1	-0.844	-0.910	33.713	9.394	9.394	0.000	0.000	0.000	0.000
21	A	197	CYM	-1	-0.724	-0.773	36.739	7.660	7.660	0.000	0.000	0.000	0.000
22	A	198	THR	0	-0.003	-0.062	40.183	0.025	0.025	0.000	0.000	0.000	0.000
23	A	199	LEU	0	-0.058	-0.012	40.193	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	200	HIS	0	-0.060	-0.038	41.351	0.049	0.049	0.000	0.000	0.000	0.000
25	A	201	GLY	0	0.032	0.025	39.714	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	202	PHE	0	-0.043	-0.034	36.282	0.182	0.182	0.000	0.000	0.000	0.000
27	A	203	VAL	0	-0.011	-0.004	30.536	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	204	HIS	0	0.015	0.022	33.913	0.026	0.026	0.000	0.000	0.000	0.000
29	A	205	GLY	0	0.045	0.015	31.800	0.339	0.339	0.000	0.000	0.000	0.000
30	A	206	GLY	0	0.050	0.013	30.498	0.335	0.335	0.000	0.000	0.000	0.000
31	A	207	VAL	0	0.006	0.007	29.246	0.299	0.299	0.000	0.000	0.000	0.000
32	A	208	THR	0	-0.007	-0.007	26.868	0.475	0.475	0.000	0.000	0.000	0.000
33	A	209	MET	0	0.005	-0.006	25.842	0.394	0.394	0.000	0.000	0.000	0.000
34	A	210	LYS	1	0.830	0.914	25.441	-11.679	-11.679	0.000	0.000	0.000	0.000
35	A	211	LEU	0	0.018	0.007	23.517	0.476	0.476	0.000	0.000	0.000	0.000
36	A	212	MET	0	-0.053	-0.021	21.485	0.590	0.590	0.000	0.000	0.000	0.000
37	A	213	ASP	-1	-0.750	-0.850	20.623	14.289	14.289	0.000	0.000	0.000	0.000
38	A	214	GLU	-1	-0.840	-0.903	20.534	13.620	13.620	0.000	0.000	0.000	0.000
39	A	215	VAL	0	-0.047	-0.023	15.838	0.960	0.960	0.000	0.000	0.000	0.000
40	A	216	ALA	0	0.000	0.001	16.072	1.369	1.369	0.000	0.000	0.000	0.000
41	A	217	GLY	0	0.064	0.029	16.451	0.896	0.896	0.000	0.000	0.000	0.000
42	A	218	ILE	0	-0.038	-0.017	12.850	0.910	0.910	0.000	0.000	0.000	0.000
43	A	219	VAL	0	-0.024	-0.005	11.414	1.712	1.712	0.000	0.000	0.000	0.000
44	A	220	ALA	0	0.029	0.002	11.934	1.652	1.652	0.000	0.000	0.000	0.000
45	A	221	ALA	0	-0.002	-0.006	13.891	0.513	0.513	0.000	0.000	0.000	0.000
46	A	222	ARG	1	0.878	0.936	8.700	-29.220	-29.220	0.000	0.000	0.000	0.000
47	A	223	HIS	0	0.001	0.000	9.104	4.588	4.588	0.000	0.000	0.000	0.000
48	A	224	CYS	0	-0.024	-0.007	10.253	0.266	0.266	0.000	0.000	0.000	0.000
49	A	225	LYS	1	0.802	0.915	7.300	-33.016	-33.016	0.000	0.000	0.000	0.000
50	A	226	THR	0	-0.021	-0.006	13.396	-0.842	-0.842	0.000	0.000	0.000	0.000
51	A	227	ASN	0	-0.046	-0.030	17.140	0.159	0.159	0.000	0.000	0.000	0.000
52	A	228	ILE	0	0.006	-0.001	16.522	0.447	0.447	0.000	0.000	0.000	0.000
53	A	229	VAL	0	-0.020	-0.006	20.069	-0.502	-0.502	0.000	0.000	0.000	0.000
54	A	230	THR	0	0.022	-0.001	22.418	0.439	0.439	0.000	0.000	0.000	0.000
55	A	231	ALA	0	-0.078	-0.035	23.752	-0.452	-0.452	0.000	0.000	0.000	0.000
56	A	232	SER	0	-0.014	-0.006	24.771	-0.393	-0.393	0.000	0.000	0.000	0.000
57	A	233	VAL	0	-0.004	-0.011	24.621	0.583	0.583	0.000	0.000	0.000	0.000
58	A	234	ASP	-1	-0.840	-0.891	25.376	10.689	10.689	0.000	0.000	0.000	0.000
59	A	235	ALA	0	-0.018	-0.023	25.912	0.366	0.366	0.000	0.000	0.000	0.000
60	A	236	ILE	0	0.015	0.014	27.131	0.229	0.229	0.000	0.000	0.000	0.000
61	A	237	ASN	0	-0.076	-0.036	27.973	-0.754	-0.754	0.000	0.000	0.000	0.000
62	A	238	PHE	0	-0.012	-0.019	28.659	0.410	0.410	0.000	0.000	0.000	0.000
63	A	239	HIS	0	-0.038	-0.016	26.767	-0.569	-0.569	0.000	0.000	0.000	0.000
64	A	240	ASP	-1	-0.790	-0.870	31.423	8.544	8.544	0.000	0.000	0.000	0.000
65	A	241	LYS	1	0.818	0.884	32.008	-8.213	-8.213	0.000	0.000	0.000	0.000
66	A	242	ILE	0	0.060	0.060	28.222	0.128	0.128	0.000	0.000	0.000	0.000
67	A	243	ARG	1	0.869	0.927	32.283	-8.899	-8.899	0.000	0.000	0.000	0.000
68	A	244	LYS	1	0.838	0.873	33.163	-7.798	-7.798	0.000	0.000	0.000	0.000
69	A	245	GLY	0	-0.005	-0.010	33.429	-0.258	-0.258	0.000	0.000	0.000	0.000
70	A	246	CYS	0	-0.044	-0.005	29.463	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	247	VAL	0	0.026	0.014	25.464	0.016	0.016	0.000	0.000	0.000	0.000
72	A	248	ILE	0	-0.004	-0.009	24.855	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	249	THR	0	-0.031	-0.024	19.092	0.479	0.479	0.000	0.000	0.000	0.000
74	A	250	ILE	0	0.020	0.026	19.627	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	251	SER	0	0.012	-0.016	15.905	1.189	1.189	0.000	0.000	0.000	0.000
76	A	252	GLY	0	0.023	0.013	14.958	-1.229	-1.229	0.000	0.000	0.000	0.000
77	A	253	ARG	1	0.834	0.907	12.039	-17.662	-17.662	0.000	0.000	0.000	0.000
78	A	254	MET	0	0.012	0.026	11.236	-1.557	-1.557	0.000	0.000	0.000	0.000
79	A	255	THR	0	-0.081	-0.082	12.360	0.918	0.918	0.000	0.000	0.000	0.000
80	A	256	PHE	0	0.036	0.011	14.508	-0.318	-0.318	0.000	0.000	0.000	0.000
81	A	257	THR	0	-0.009	0.011	13.329	0.924	0.924	0.000	0.000	0.000	0.000
82	A	258	SER	0	0.017	0.012	15.935	-0.511	-0.511	0.000	0.000	0.000	0.000
83	A	259	ASN	0	-0.015	-0.018	17.908	0.618	0.618	0.000	0.000	0.000	0.000
84	A	260	LYS	1	0.871	0.928	19.190	-11.714	-11.714	0.000	0.000	0.000	0.000
85	A	261	SER	0	0.006	0.031	19.250	-0.220	-0.220	0.000	0.000	0.000	0.000
86	A	262	MET	0	-0.008	0.012	14.874	1.058	1.058	0.000	0.000	0.000	0.000
87	A	263	GLU	-1	-0.749	-0.836	16.625	13.957	13.957	0.000	0.000	0.000	0.000
88	A	264	ILE	0	0.012	0.000	15.205	1.276	1.276	0.000	0.000	0.000	0.000
89	A	265	GLU	-1	-0.807	-0.874	16.688	15.859	15.859	0.000	0.000	0.000	0.000
90	A	266	VAL	0	-0.023	-0.018	17.050	1.177	1.177	0.000	0.000	0.000	0.000
91	A	267	LEU	0	-0.024	-0.013	18.874	-1.053	-1.053	0.000	0.000	0.000	0.000
92	A	268	VAL	0	-0.003	-0.006	20.773	0.496	0.496	0.000	0.000	0.000	0.000
93	A	269	ASP	-1	-0.738	-0.827	22.163	13.578	13.578	0.000	0.000	0.000	0.000
94	A	270	ALA	0	-0.010	-0.013	24.437	0.130	0.130	0.000	0.000	0.000	0.000
95	A	271	ASP	-1	-0.755	-0.884	25.131	12.353	12.353	0.000	0.000	0.000	0.000
96	A	272	PRO	0	-0.012	-0.007	28.083	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	273	VAL	0	-0.040	-0.010	29.957	0.138	0.138	0.000	0.000	0.000	0.000
98	A	274	VAL	0	-0.010	-0.009	31.782	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	275	ASP	-1	-0.887	-0.925	33.122	9.057	9.057	0.000	0.000	0.000	0.000
100	A	276	ASN	0	0.026	0.016	31.561	0.215	0.215	0.000	0.000	0.000	0.000
101	A	277	SER	0	0.060	0.011	34.396	0.098	0.098	0.000	0.000	0.000	0.000
102	A	278	GLN	0	-0.113	-0.068	32.560	-0.407	-0.407	0.000	0.000	0.000	0.000
103	A	279	LYS	1	0.835	0.917	26.591	-11.360	-11.360	0.000	0.000	0.000	0.000
104	A	280	ARG	1	0.788	0.891	20.594	-14.360	-14.360	0.000	0.000	0.000	0.000
105	A	281	TYR	0	-0.055	-0.040	27.909	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	282	ARG	1	0.901	0.932	21.607	-13.536	-13.536	0.000	0.000	0.000	0.000
107	A	283	ALA	0	-0.009	-0.008	26.475	-0.428	-0.428	0.000	0.000	0.000	0.000
108	A	284	ALA	0	0.011	-0.012	26.171	-0.415	-0.415	0.000	0.000	0.000	0.000
109	A	285	SER	0	-0.009	-0.004	23.744	0.466	0.466	0.000	0.000	0.000	0.000
110	A	286	ALA	0	-0.013	0.007	22.959	-0.628	-0.628	0.000	0.000	0.000	0.000
111	A	287	PHE	0	0.008	0.008	19.984	0.717	0.717	0.000	0.000	0.000	0.000
112	A	288	PHE	0	0.046	0.021	20.123	-0.609	-0.609	0.000	0.000	0.000	0.000
113	A	289	THR	0	-0.018	-0.027	20.266	0.723	0.723	0.000	0.000	0.000	0.000
114	A	290	TYR	0	0.016	-0.031	18.650	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	291	VAL	0	-0.005	-0.006	20.295	0.111	0.111	0.000	0.000	0.000	0.000
116	A	292	SER	0	0.029	0.011	18.329	0.046	0.046	0.000	0.000	0.000	0.000
117	A	293	LEU	0	-0.010	-0.005	20.497	-0.468	-0.468	0.000	0.000	0.000	0.000
118	A	294	ASN	0	0.032	0.002	23.327	0.283	0.283	0.000	0.000	0.000	0.000
119	A	295	GLN	0	0.003	-0.023	25.361	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	296	GLU	-1	-0.845	-0.877	28.218	9.696	9.696	0.000	0.000	0.000	0.000
121	A	297	GLY	0	0.004	0.005	28.376	-0.260	-0.260	0.000	0.000	0.000	0.000
122	A	298	LYS	1	0.852	0.908	28.083	-9.863	-9.863	0.000	0.000	0.000	0.000
123	A	299	PRO	0	0.056	0.028	24.068	0.333	0.333	0.000	0.000	0.000	0.000
124	A	300	MET	0	-0.063	-0.011	19.607	-0.759	-0.759	0.000	0.000	0.000	0.000
125	A	301	PRO	0	-0.005	-0.019	19.309	0.231	0.231	0.000	0.000	0.000	0.000
126	A	302	VAL	0	0.029	0.030	15.057	0.340	0.340	0.000	0.000	0.000	0.000
127	A	303	PRO	0	-0.011	-0.005	11.336	-0.422	-0.422	0.000	0.000	0.000	0.000
128	A	304	GLN	0	-0.057	-0.043	12.485	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	305	LEU	0	-0.006	-0.001	8.677	1.591	1.591	0.000	0.000	0.000	0.000
130	A	306	VAL	0	-0.029	-0.014	5.815	-1.871	-1.871	0.000	0.000	0.000	0.000
131	A	307	PRO	0	-0.062	-0.025	7.220	2.032	2.032	0.000	0.000	0.000	0.000
132	A	308	GLU	-1	-0.930	-0.972	4.385	34.014	34.250	-0.001	-0.035	-0.200	0.000
133	A	309	THR	0	-0.041	-0.044	8.462	-2.022	-2.022	0.000	0.000	0.000	0.000
134	A	310	GLU	-1	-0.875	-0.960	11.607	16.774	16.774	0.000	0.000	0.000	0.000
135	A	311	ASP	-1	-0.842	-0.893	14.428	17.141	17.141	0.000	0.000	0.000	0.000
136	A	312	GLU	-1	-0.798	-0.873	8.418	26.140	26.140	0.000	0.000	0.000	0.000
137	A	313	LYS	1	0.903	0.941	12.911	-15.325	-15.325	0.000	0.000	0.000	0.000
138	A	314	LYS	1	0.853	0.912	14.615	-13.821	-13.821	0.000	0.000	0.000	0.000
139	A	315	ARG	1	0.825	0.883	13.233	-19.170	-19.170	0.000	0.000	0.000	0.000
140	A	316	PHE	0	0.046	0.033	13.098	-0.685	-0.685	0.000	0.000	0.000	0.000
141	A	317	GLU	-1	-0.857	-0.915	16.005	13.046	13.046	0.000	0.000	0.000	0.000
142	A	318	GLU	-1	-0.848	-0.903	19.292	12.589	12.589	0.000	0.000	0.000	0.000
143	A	319	GLY	0	0.030	0.017	18.891	-0.498	-0.498	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.838	0.919	19.209	-13.206	-13.206	0.000	0.000	0.000	0.000
145	A	321	GLY	0	-0.010	-0.008	20.761	-0.496	-0.496	0.000	0.000	0.000	0.000
146	A	322	ARG	1	0.831	0.884	19.609	-14.187	-14.187	0.000	0.000	0.000	0.000
147	A	323	TYR	0	0.016	0.001	21.802	-0.234	-0.234	0.000	0.000	0.000	0.000
148	A	324	LEU	0	-0.047	-0.027	23.855	-0.366	-0.366	0.000	0.000	0.000	0.000
149	A	325	GLN	0	-0.041	-0.008	26.457	-0.199	-0.199	0.000	0.000	0.000	0.000
150	A	326	MET	0	-0.100	-0.033	27.302	-0.235	-0.235	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:177:GLU)