FMO DATABASE

FMODB ID: 14R6Z

Calculation Name: 4L9H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L9H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3I1

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1496697.056946
FMO2-HF: Nuclear repulsion	1435874.31887
FMO2-HF: Total energy	-60822.738076
FMO2-MP2: Total energy	-60998.581943

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:176:GLY)

Summations of interaction energy for fragment #1(A:176:GLY)

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.
0.9	2.428	-0.001	-0.735	-0.791	0.004

Interaction energy analysis for fragmet #1(A:176:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.025

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	178	SER	0	-0.007	0.006	3.779	0.242	1.770	-0.001	-0.735	-0.791	0.004
4	A	179	SER	0	0.022	0.015	5.966	0.324	0.324	0.000	0.000	0.000	0.000
5	A	180	PRO	0	-0.013	-0.003	8.320	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	181	HIS	0	0.061	0.014	11.338	0.085	0.085	0.000	0.000	0.000	0.000
7	A	182	SER	0	0.011	-0.002	14.072	0.067	0.067	0.000	0.000	0.000	0.000
8	A	183	LEU	0	-0.008	0.012	13.529	0.047	0.047	0.000	0.000	0.000	0.000
9	A	184	GLU	-1	-0.908	-0.944	14.206	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	185	THR	0	0.003	-0.007	16.137	0.040	0.040	0.000	0.000	0.000	0.000
11	A	186	LEU	0	-0.010	-0.011	19.248	0.037	0.037	0.000	0.000	0.000	0.000
12	A	187	TYR	0	0.022	-0.006	18.642	0.035	0.035	0.000	0.000	0.000	0.000
13	A	188	GLN	0	-0.036	-0.015	20.341	0.022	0.022	0.000	0.000	0.000	0.000
14	A	189	SER	0	-0.019	-0.007	22.081	0.014	0.014	0.000	0.000	0.000	0.000
15	A	190	ALA	0	-0.065	-0.037	23.837	0.012	0.012	0.000	0.000	0.000	0.000
16	A	191	ASP	-1	-0.927	-0.944	25.021	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	192	CYS	0	-0.064	-0.026	23.510	0.002	0.002	0.000	0.000	0.000	0.000
18	A	193	SER	0	0.001	-0.004	25.913	0.010	0.010	0.000	0.000	0.000	0.000
19	A	194	ASP	-1	-0.875	-0.942	27.323	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	195	ALA	0	0.018	-0.011	24.209	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	196	ASN	0	0.001	-0.009	24.484	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	197	ASP	-1	-0.691	-0.801	26.134	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	198	ALA	0	0.040	0.027	20.827	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	199	LEU	0	-0.004	0.010	21.129	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	200	ILE	0	-0.009	-0.009	22.552	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	201	VAL	0	0.062	0.034	19.755	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	202	LEU	0	-0.014	0.003	15.877	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	203	ILE	0	-0.035	-0.022	19.628	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	204	HIS	0	0.064	0.052	22.409	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	205	LEU	0	0.024	0.010	15.375	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	206	LEU	0	-0.009	-0.007	16.862	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	207	MET	0	-0.050	-0.011	19.924	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	208	LEU	0	-0.015	-0.005	20.807	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	209	GLU	-1	-0.980	-0.985	15.153	-0.685	-0.685	0.000	0.000	0.000	0.000
35	A	210	SER	0	-0.069	-0.028	19.548	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	211	GLY	0	-0.012	-0.001	22.212	0.024	0.024	0.000	0.000	0.000	0.000
37	A	212	TYR	0	-0.038	-0.021	24.494	0.027	0.027	0.000	0.000	0.000	0.000
38	A	213	ILE	0	-0.025	-0.024	25.889	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	214	PRO	0	-0.005	0.004	26.553	0.014	0.014	0.000	0.000	0.000	0.000
40	A	215	GLN	0	0.027	0.000	29.411	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	216	GLY	0	-0.007	-0.013	31.813	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	217	THR	0	0.012	0.007	27.666	0.002	0.002	0.000	0.000	0.000	0.000
43	A	218	GLU	-1	-0.861	-0.920	29.520	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	219	ALA	0	0.014	0.010	25.694	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	220	LYS	1	0.962	0.979	23.481	0.314	0.314	0.000	0.000	0.000	0.000
46	A	221	ALA	0	-0.029	-0.017	20.154	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	222	LEU	0	-0.039	-0.026	20.665	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	223	SER	0	0.073	0.040	23.074	0.006	0.006	0.000	0.000	0.000	0.000
49	A	224	MET	0	-0.029	-0.004	24.361	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	225	PRO	0	-0.067	-0.027	26.548	0.008	0.008	0.000	0.000	0.000	0.000
51	A	226	GLU	-1	-0.866	-0.944	29.885	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	227	LYS	1	0.845	0.916	33.084	0.083	0.083	0.000	0.000	0.000	0.000
53	A	228	TRP	0	0.044	0.031	26.921	0.001	0.001	0.000	0.000	0.000	0.000
54	A	229	LYS	1	0.898	0.939	30.153	0.068	0.068	0.000	0.000	0.000	0.000
55	A	230	LEU	0	-0.045	-0.034	32.476	0.004	0.004	0.000	0.000	0.000	0.000
56	A	231	SER	0	0.000	-0.010	36.219	0.000	0.000	0.000	0.000	0.000	0.000
57	A	232	GLY	0	0.006	0.020	35.854	0.003	0.003	0.000	0.000	0.000	0.000
58	A	233	VAL	0	-0.043	-0.010	34.638	0.000	0.000	0.000	0.000	0.000	0.000
59	A	234	TYR	0	-0.017	-0.044	29.443	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	235	LYS	1	0.899	0.945	32.455	0.097	0.097	0.000	0.000	0.000	0.000
61	A	236	LEU	0	0.039	0.034	26.826	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	237	GLN	0	-0.054	-0.034	30.950	0.004	0.004	0.000	0.000	0.000	0.000
63	A	238	TYR	0	0.015	-0.029	26.055	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	239	MET	0	0.031	0.022	31.241	0.016	0.016	0.000	0.000	0.000	0.000
65	A	240	HIS	0	0.037	-0.007	26.129	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	241	PRO	0	0.018	0.026	28.026	0.014	0.014	0.000	0.000	0.000	0.000
67	A	242	LEU	0	-0.026	-0.007	28.171	0.008	0.008	0.000	0.000	0.000	0.000
68	A	243	CYS	0	-0.052	-0.025	31.428	0.009	0.009	0.000	0.000	0.000	0.000
69	A	244	GLU	-1	-0.891	-0.937	34.209	-0.133	-0.133	0.000	0.000	0.000	0.000
70	A	245	GLY	0	0.036	0.023	36.789	0.005	0.005	0.000	0.000	0.000	0.000
71	A	246	SER	0	-0.079	-0.042	36.412	0.006	0.006	0.000	0.000	0.000	0.000
72	A	247	SER	0	-0.033	-0.010	35.149	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	248	ALA	0	0.043	0.019	31.776	0.007	0.007	0.000	0.000	0.000	0.000
74	A	249	THR	0	-0.041	-0.030	33.030	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	250	LEU	0	0.002	0.005	27.363	0.004	0.004	0.000	0.000	0.000	0.000
76	A	251	THR	0	0.004	-0.003	31.742	0.002	0.002	0.000	0.000	0.000	0.000
77	A	252	CYS	0	-0.043	-0.019	29.703	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	253	VAL	0	0.043	0.009	32.049	0.003	0.003	0.000	0.000	0.000	0.000
79	A	254	PRO	0	0.032	0.025	32.402	0.000	0.000	0.000	0.000	0.000	0.000
80	A	255	LEU	0	-0.008	0.000	33.681	0.003	0.003	0.000	0.000	0.000	0.000
81	A	256	GLY	0	0.001	0.003	34.869	0.001	0.001	0.000	0.000	0.000	0.000
82	A	257	ASN	0	0.008	-0.002	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	258	LEU	0	-0.034	-0.017	30.175	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	259	ILE	0	0.030	0.022	27.379	0.000	0.000	0.000	0.000	0.000	0.000
85	A	260	VAL	0	-0.047	-0.025	30.025	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	261	VAL	0	0.026	0.004	27.496	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	262	ASN	0	-0.031	-0.020	30.937	0.003	0.003	0.000	0.000	0.000	0.000
88	A	263	ALA	0	0.022	0.009	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	264	THR	0	-0.029	-0.021	33.211	0.010	0.010	0.000	0.000	0.000	0.000
90	A	265	LEU	0	0.020	0.012	35.281	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	266	LYS	1	0.924	0.976	37.345	0.102	0.102	0.000	0.000	0.000	0.000
92	A	267	ILE	0	0.048	0.003	39.204	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	268	ASN	0	0.023	0.019	41.954	0.005	0.005	0.000	0.000	0.000	0.000
94	A	269	ASN	0	-0.061	-0.048	44.738	0.001	0.001	0.000	0.000	0.000	0.000
95	A	270	GLU	-1	-0.877	-0.910	44.967	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	271	ILE	0	-0.054	-0.039	40.934	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	272	ARG	1	0.982	0.984	40.217	0.094	0.094	0.000	0.000	0.000	0.000
98	A	273	SER	0	-0.020	-0.001	38.462	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	274	VAL	0	0.003	0.014	33.493	0.001	0.001	0.000	0.000	0.000	0.000
100	A	275	LYS	1	0.892	0.930	29.942	0.115	0.115	0.000	0.000	0.000	0.000
101	A	276	ARG	1	0.970	1.010	33.603	0.060	0.060	0.000	0.000	0.000	0.000
102	A	277	LEU	0	-0.003	-0.006	25.932	0.002	0.002	0.000	0.000	0.000	0.000
103	A	278	GLN	0	-0.027	-0.010	30.449	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	279	LEU	0	0.015	0.012	24.362	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	280	LEU	0	0.047	0.022	26.123	0.004	0.004	0.000	0.000	0.000	0.000
106	A	281	PRO	0	0.039	0.015	24.057	0.000	0.000	0.000	0.000	0.000	0.000
107	A	282	GLU	-1	-0.880	-0.938	22.827	0.021	0.021	0.000	0.000	0.000	0.000
108	A	283	SER	0	-0.074	-0.039	21.985	0.019	0.019	0.000	0.000	0.000	0.000
109	A	284	PHE	0	-0.018	-0.023	18.626	0.002	0.002	0.000	0.000	0.000	0.000
110	A	285	ILE	0	-0.027	0.006	18.190	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	286	CYS	0	-0.046	-0.020	17.184	0.027	0.027	0.000	0.000	0.000	0.000
112	A	287	LYS	1	0.988	0.982	20.429	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	288	GLU	-1	-0.893	-0.956	23.361	0.059	0.059	0.000	0.000	0.000	0.000
114	A	289	LYS	1	0.883	0.950	16.868	-0.200	-0.200	0.000	0.000	0.000	0.000
115	A	290	LEU	0	-0.008	-0.009	19.778	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	291	GLY	0	-0.014	0.015	22.071	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	292	GLU	-1	-0.945	-0.973	17.778	0.201	0.201	0.000	0.000	0.000	0.000
118	A	293	ASN	0	0.044	0.025	14.335	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	294	VAL	0	0.077	0.039	13.183	0.021	0.021	0.000	0.000	0.000	0.000
120	A	295	ALA	0	-0.055	-0.039	10.056	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	296	ASN	0	-0.036	-0.019	11.665	0.044	0.044	0.000	0.000	0.000	0.000
122	A	297	ILE	0	0.012	0.022	14.589	0.007	0.007	0.000	0.000	0.000	0.000
123	A	298	TYR	0	-0.043	-0.045	14.087	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	299	LYS	1	0.931	0.973	13.799	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	300	ASP	-1	-0.930	-0.971	13.895	0.030	0.030	0.000	0.000	0.000	0.000
126	A	301	LEU	0	0.107	0.041	11.615	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	302	GLN	0	-0.030	-0.010	11.339	0.083	0.083	0.000	0.000	0.000	0.000
128	A	303	LYS	1	0.950	0.966	13.410	0.008	0.008	0.000	0.000	0.000	0.000
129	A	304	LEU	0	0.057	0.049	16.644	0.002	0.002	0.000	0.000	0.000	0.000
130	A	305	SER	0	0.000	-0.010	15.244	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	306	ARG	1	0.930	0.958	14.748	0.292	0.292	0.000	0.000	0.000	0.000
132	A	307	LEU	0	0.035	0.039	18.812	0.013	0.013	0.000	0.000	0.000	0.000
133	A	308	PHE	0	0.034	0.004	21.099	0.012	0.012	0.000	0.000	0.000	0.000
134	A	309	LYS	1	0.956	0.971	16.656	0.484	0.484	0.000	0.000	0.000	0.000
135	A	310	ASP	-1	-0.882	-0.934	22.264	-0.203	-0.203	0.000	0.000	0.000	0.000
136	A	311	GLN	0	-0.070	-0.047	24.186	0.020	0.020	0.000	0.000	0.000	0.000
137	A	312	LEU	0	-0.003	0.005	25.855	0.017	0.017	0.000	0.000	0.000	0.000
138	A	313	VAL	0	0.019	0.013	23.214	0.006	0.006	0.000	0.000	0.000	0.000
139	A	314	TYR	0	0.027	0.000	21.113	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	315	PRO	0	-0.003	0.003	26.845	0.008	0.008	0.000	0.000	0.000	0.000
141	A	316	LEU	0	0.003	0.015	29.333	0.010	0.010	0.000	0.000	0.000	0.000
142	A	317	LEU	0	0.011	0.014	26.335	0.007	0.007	0.000	0.000	0.000	0.000
143	A	318	ALA	0	0.015	0.016	30.518	0.006	0.006	0.000	0.000	0.000	0.000
144	A	319	PHE	0	-0.006	-0.006	32.497	0.009	0.009	0.000	0.000	0.000	0.000
145	A	320	THR	0	-0.015	-0.041	33.411	0.008	0.008	0.000	0.000	0.000	0.000
146	A	321	ARG	1	0.852	0.905	32.586	0.174	0.174	0.000	0.000	0.000	0.000
147	A	322	GLN	0	0.024	0.016	35.582	0.010	0.010	0.000	0.000	0.000	0.000
148	A	323	ALA	0	-0.055	-0.017	38.318	0.006	0.006	0.000	0.000	0.000	0.000
149	A	324	LEU	0	-0.061	-0.024	36.499	0.005	0.005	0.000	0.000	0.000	0.000
150	A	325	ASN	0	-0.064	-0.020	40.185	0.002	0.002	0.000	0.000	0.000	0.000
151	A	326	LEU	0	-0.028	-0.012	36.416	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	327	PRO	0	0.020	0.006	35.418	0.001	0.001	0.000	0.000	0.000	0.000
153	A	328	ASP	-1	-0.872	-0.933	32.642	-0.147	-0.147	0.000	0.000	0.000	0.000
154	A	329	VAL	0	-0.050	-0.019	27.370	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	330	PHE	0	-0.016	0.003	23.921	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:176:GLY)