FMO DATABASE

FMODB ID: YZ262

Calculation Name: 4C1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C1B

Chain ID: A

ChEMBL ID:

UniProt ID: Q3LG57

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1442853.312036
FMO2-HF: Nuclear repulsion	1376846.258533
FMO2-HF: Total energy	-66007.053502
FMO2-MP2: Total energy	-66202.69341

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:132:GLY)

Summations of interaction energy for fragment #1(A:132: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.
-3.583	0.292	0.167	-2.05	-1.992	-0.006

Interaction energy analysis for fragmet #1(A:132:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.020

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	134	ALA	0	-0.003	0.008	3.848	-0.939	0.514	-0.009	-0.841	-0.604	0.003
4	A	135	MET	0	-0.014	-0.006	6.299	0.854	0.854	0.000	0.000	0.000	0.000
5	A	136	ASP	-1	-0.777	-0.887	6.559	-0.879	-0.879	0.000	0.000	0.000	0.000
6	A	137	VAL	0	-0.021	-0.015	5.555	0.029	0.029	0.000	0.000	0.000	0.000
7	A	138	ALA	0	-0.014	0.007	8.762	0.105	0.105	0.000	0.000	0.000	0.000
8	A	139	ILE	0	-0.007	-0.011	9.340	0.023	0.023	0.000	0.000	0.000	0.000
9	A	140	ILE	0	0.011	0.001	12.928	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	141	GLY	0	0.040	0.005	16.645	0.005	0.005	0.000	0.000	0.000	0.000
11	A	142	ASP	-1	-0.813	-0.901	19.307	0.234	0.234	0.000	0.000	0.000	0.000
12	A	143	SER	0	0.002	-0.033	20.597	0.017	0.017	0.000	0.000	0.000	0.000
13	A	144	ILE	0	0.000	-0.001	18.781	0.017	0.017	0.000	0.000	0.000	0.000
14	A	145	VAL	0	0.016	0.009	15.641	0.055	0.055	0.000	0.000	0.000	0.000
15	A	146	ARG	1	0.884	0.939	15.942	-0.246	-0.246	0.000	0.000	0.000	0.000
16	A	147	HIS	0	-0.008	0.005	17.184	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	148	VAL	0	0.001	0.016	11.230	0.073	0.073	0.000	0.000	0.000	0.000
18	A	149	ARG	1	0.965	0.989	8.650	-1.714	-1.714	0.000	0.000	0.000	0.000
19	A	150	ALA	0	0.017	0.013	6.143	0.169	0.169	0.000	0.000	0.000	0.000
20	A	151	ALA	0	-0.052	-0.032	4.497	-0.790	-0.739	-0.001	-0.026	-0.024	0.000
21	A	152	SER	0	0.011	-0.011	3.040	0.052	1.174	0.115	-0.567	-0.670	-0.004
22	A	153	SER	0	0.013	0.019	3.074	-0.913	0.240	0.063	-0.602	-0.613	-0.005
23	A	154	LYS	1	0.980	0.969	4.331	1.115	1.211	-0.001	-0.014	-0.081	0.000
24	A	155	GLY	0	0.003	0.015	8.072	-0.211	-0.211	0.000	0.000	0.000	0.000
25	A	156	ASN	0	-0.020	0.008	6.316	-0.326	-0.326	0.000	0.000	0.000	0.000
26	A	157	LYS	1	0.797	0.890	7.930	0.530	0.530	0.000	0.000	0.000	0.000
27	A	158	VAL	0	0.034	0.018	5.891	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	159	ARG	1	0.927	0.970	8.641	0.034	0.034	0.000	0.000	0.000	0.000
29	A	160	THR	0	0.024	0.008	12.340	0.032	0.032	0.000	0.000	0.000	0.000
30	A	161	PHE	0	-0.016	-0.008	14.492	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	162	CYS	0	-0.048	-0.011	17.841	0.011	0.011	0.000	0.000	0.000	0.000
32	A	163	PHE	0	0.035	0.012	20.059	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	164	PRO	0	0.048	0.008	23.488	0.005	0.005	0.000	0.000	0.000	0.000
34	A	165	GLY	0	-0.001	0.002	25.435	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	166	ALA	0	-0.045	-0.008	24.627	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	167	ARG	1	0.943	0.977	26.135	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	168	VAL	0	0.077	0.018	24.740	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	169	LYS	1	0.956	0.976	25.841	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	170	ASN	0	-0.002	-0.005	27.007	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	171	ILE	0	0.071	0.042	20.836	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	172	SER	0	-0.023	-0.021	23.509	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	173	THR	0	-0.050	-0.032	25.179	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	174	GLN	0	-0.012	0.001	22.749	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	175	ILE	0	-0.004	0.005	19.342	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	176	PRO	0	0.009	0.005	21.504	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	177	THR	0	0.011	0.009	23.248	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	178	ILE	0	-0.069	-0.029	17.074	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	179	LEU	0	-0.011	-0.010	15.966	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	180	GLY	0	0.033	0.045	18.835	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	181	ALA	0	-0.035	-0.009	19.445	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	182	ALA	0	0.042	0.007	19.863	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	183	GLU	-1	-0.890	-0.934	15.564	-0.258	-0.258	0.000	0.000	0.000	0.000
53	A	184	SER	0	-0.054	-0.030	15.205	0.002	0.002	0.000	0.000	0.000	0.000
54	A	185	PRO	0	-0.036	-0.015	11.338	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	186	GLY	0	0.042	0.014	10.776	0.028	0.028	0.000	0.000	0.000	0.000
56	A	187	ALA	0	-0.019	-0.012	8.615	0.014	0.014	0.000	0.000	0.000	0.000
57	A	188	VAL	0	0.006	-0.006	10.764	0.059	0.059	0.000	0.000	0.000	0.000
58	A	189	VAL	0	-0.012	0.004	9.972	0.010	0.010	0.000	0.000	0.000	0.000
59	A	190	LEU	0	0.010	-0.003	12.928	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	191	HIS	0	-0.025	-0.011	16.601	0.036	0.036	0.000	0.000	0.000	0.000
61	A	192	VAL	0	-0.006	-0.011	18.283	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	193	GLY	0	0.050	0.029	22.046	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	194	THR	0	0.048	0.025	24.740	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	195	ASN	0	-0.031	-0.023	26.044	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	196	ASP	-1	-0.837	-0.926	28.038	0.092	0.092	0.000	0.000	0.000	0.000
66	A	197	THR	0	-0.058	-0.032	28.831	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	198	GLY	0	0.042	0.031	31.226	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	199	LEU	0	-0.088	-0.036	33.286	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	200	ARG	1	0.966	0.977	35.562	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	201	GLN	0	0.035	0.000	39.147	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	202	SER	0	0.022	0.005	41.181	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	203	GLU	-1	-0.793	-0.880	41.342	0.059	0.059	0.000	0.000	0.000	0.000
73	A	204	ILE	0	-0.025	-0.004	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	205	LEU	0	0.032	0.018	41.969	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	206	LYS	1	0.866	0.923	45.235	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	207	LYS	1	0.831	0.910	40.935	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	208	ASP	-1	-0.813	-0.902	42.893	0.040	0.040	0.000	0.000	0.000	0.000
78	A	209	PHE	0	-0.006	-0.002	45.860	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	210	ARG	1	0.905	0.938	45.551	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	211	SER	0	-0.007	0.000	45.970	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	212	LEU	0	-0.009	0.003	48.233	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	213	ILE	0	0.009	-0.001	50.514	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	214	GLU	-1	-0.826	-0.915	48.585	0.036	0.036	0.000	0.000	0.000	0.000
84	A	215	THR	0	-0.028	-0.022	49.350	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	216	VAL	0	0.008	0.028	51.839	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	217	ARG	1	0.913	0.954	55.342	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	218	ARG	1	0.912	0.965	49.130	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	219	THR	0	-0.053	-0.040	53.948	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	220	SER	0	0.009	0.000	56.088	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	221	PRO	0	0.028	0.022	59.193	0.000	0.000	0.000	0.000	0.000	0.000
91	A	222	ALA	0	0.003	0.014	60.945	0.000	0.000	0.000	0.000	0.000	0.000
92	A	223	THR	0	-0.060	-0.027	61.258	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	224	GLN	0	-0.011	-0.006	62.224	0.002	0.002	0.000	0.000	0.000	0.000
94	A	225	ILE	0	-0.020	-0.015	57.493	0.000	0.000	0.000	0.000	0.000	0.000
95	A	226	ILE	0	0.009	0.006	61.433	0.001	0.001	0.000	0.000	0.000	0.000
96	A	227	VAL	0	-0.016	-0.003	56.484	0.000	0.000	0.000	0.000	0.000	0.000
97	A	228	SER	0	0.015	0.003	58.493	0.000	0.000	0.000	0.000	0.000	0.000
98	A	229	GLY	0	0.009	0.011	57.365	0.001	0.001	0.000	0.000	0.000	0.000
99	A	230	PRO	0	-0.016	-0.001	54.083	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	231	LEU	0	0.012	0.004	56.229	0.000	0.000	0.000	0.000	0.000	0.000
101	A	232	PRO	0	-0.005	0.008	55.980	0.001	0.001	0.000	0.000	0.000	0.000
102	A	233	THR	0	-0.019	-0.023	52.740	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	234	TYR	0	-0.007	-0.014	56.083	0.000	0.000	0.000	0.000	0.000	0.000
104	A	235	ARG	1	0.841	0.885	56.675	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	236	ARG	1	0.918	0.956	50.136	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	237	GLY	0	0.012	0.004	49.034	0.001	0.001	0.000	0.000	0.000	0.000
107	A	238	ASN	0	0.078	0.022	50.015	0.000	0.000	0.000	0.000	0.000	0.000
108	A	239	GLU	-1	-0.805	-0.870	43.482	0.049	0.049	0.000	0.000	0.000	0.000
109	A	240	ARG	1	0.988	0.985	47.767	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	241	PHE	0	0.013	0.016	48.833	0.000	0.000	0.000	0.000	0.000	0.000
111	A	242	SER	0	0.047	0.012	49.686	0.000	0.000	0.000	0.000	0.000	0.000
112	A	243	ARG	1	0.805	0.887	43.382	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	244	LEU	0	-0.060	-0.027	49.152	0.000	0.000	0.000	0.000	0.000	0.000
114	A	245	LEU	0	0.043	0.035	52.184	0.000	0.000	0.000	0.000	0.000	0.000
115	A	246	ALA	0	0.013	0.003	50.181	0.000	0.000	0.000	0.000	0.000	0.000
116	A	247	LEU	0	-0.046	-0.020	50.151	0.000	0.000	0.000	0.000	0.000	0.000
117	A	248	ASN	0	-0.026	-0.027	52.063	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	249	GLU	-1	-0.859	-0.938	55.321	0.032	0.032	0.000	0.000	0.000	0.000
119	A	250	TRP	0	-0.016	-0.001	50.895	0.000	0.000	0.000	0.000	0.000	0.000
120	A	251	LEU	0	0.005	-0.004	53.308	0.000	0.000	0.000	0.000	0.000	0.000
121	A	252	ILE	0	0.010	0.027	55.896	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	253	THR	0	-0.028	-0.019	56.661	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	254	TRP	0	0.035	0.019	52.495	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	255	CYS	0	-0.062	-0.045	56.402	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	256	LYS	1	0.963	0.992	58.988	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	257	GLU	-1	-0.934	-0.952	55.639	0.039	0.039	0.000	0.000	0.000	0.000
127	A	258	GLN	0	-0.072	-0.037	55.213	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	259	LYS	1	0.940	0.964	58.787	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	260	LEU	0	-0.017	0.002	56.825	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	261	LEU	0	0.041	0.024	61.450	0.001	0.001	0.000	0.000	0.000	0.000
131	A	262	PHE	0	0.014	-0.008	58.054	0.000	0.000	0.000	0.000	0.000	0.000
132	A	263	ALA	0	0.015	0.014	62.112	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	264	ASN	0	0.008	-0.005	61.828	0.000	0.000	0.000	0.000	0.000	0.000
134	A	265	ASN	0	0.038	0.000	60.267	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	266	TRP	0	0.039	0.031	55.363	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	267	ASN	0	0.035	-0.009	61.344	0.000	0.000	0.000	0.000	0.000	0.000
137	A	268	LEU	0	-0.021	0.016	64.651	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	269	PHE	0	0.025	0.002	62.016	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	270	TRP	0	0.030	0.015	60.493	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	271	GLU	-1	-0.839	-0.883	61.032	0.021	0.021	0.000	0.000	0.000	0.000
141	A	272	ARG	1	0.918	0.958	63.596	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	273	PRO	0	0.055	0.017	63.492	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	274	ARG	1	0.964	0.987	64.535	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	275	LEU	0	-0.021	0.013	64.757	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	276	PHE	0	-0.032	-0.003	58.767	0.000	0.000	0.000	0.000	0.000	0.000
146	A	277	ARG	1	0.897	0.946	59.392	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	278	PRO	0	0.055	0.005	60.083	0.001	0.001	0.000	0.000	0.000	0.000
148	A	279	ASP	-1	-0.763	-0.855	54.955	0.013	0.013	0.000	0.000	0.000	0.000
149	A	280	GLY	0	0.029	0.033	55.509	0.001	0.001	0.000	0.000	0.000	0.000
150	A	281	LEU	0	-0.075	-0.047	51.847	0.002	0.002	0.000	0.000	0.000	0.000
151	A	282	HIS	0	-0.034	-0.032	53.222	0.000	0.000	0.000	0.000	0.000	0.000
152	A	283	PRO	0	0.048	0.042	57.925	0.000	0.000	0.000	0.000	0.000	0.000
153	A	284	SER	0	-0.033	-0.033	61.537	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	285	ARG	1	1.008	0.990	64.442	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	286	ALA	0	0.092	0.052	67.238	0.000	0.000	0.000	0.000	0.000	0.000
156	A	287	GLY	0	0.029	0.007	64.882	0.001	0.001	0.000	0.000	0.000	0.000
157	A	288	ALA	0	-0.049	-0.035	64.239	0.001	0.001	0.000	0.000	0.000	0.000
158	A	289	GLU	-1	-0.889	-0.926	65.247	0.008	0.008	0.000	0.000	0.000	0.000
159	A	290	LEU	0	0.015	0.018	67.224	0.000	0.000	0.000	0.000	0.000	0.000
160	A	291	LEU	0	-0.032	-0.015	60.945	0.001	0.001	0.000	0.000	0.000	0.000
161	A	292	SER	0	-0.011	-0.028	65.433	0.000	0.000	0.000	0.000	0.000	0.000
162	A	293	ASP	-1	-0.849	-0.915	67.302	0.012	0.012	0.000	0.000	0.000	0.000
163	A	294	ASN	0	-0.014	-0.016	65.026	0.000	0.000	0.000	0.000	0.000	0.000
164	A	295	ILE	0	0.001	-0.005	62.488	0.001	0.001	0.000	0.000	0.000	0.000
165	A	296	SER	0	0.044	0.007	66.442	0.000	0.000	0.000	0.000	0.000	0.000
166	A	297	ARG	1	0.822	0.930	67.749	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	298	LEU	0	-0.018	-0.013	65.804	0.000	0.000	0.000	0.000	0.000	0.000
168	A	299	LEU	0	0.006	0.001	66.485	0.000	0.000	0.000	0.000	0.000	0.000
169	A	300	ARG	1	0.818	0.896	69.512	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	301	THR	0	-0.048	-0.009	70.275	0.000	0.000	0.000	0.000	0.000	0.000
171	A	302	ILE	0	-0.029	0.007	70.299	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:132:GLY)