FMO DATABASE

FMODB ID: 52L9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1441387.014035
FMO2-HF: Nuclear repulsion	1375380.755252
FMO2-HF: Total energy	-66006.258783
FMO2-MP2: Total energy	-66201.897013

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.
-3.304	0.356	0.137	-1.934	-1.863	-0.004

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 : 0.035 / q_NPA : 0.018

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	0.002	0.009	3.848	-0.836	0.578	-0.008	-0.817	-0.589	0.003
4	A	135	MET	0	-0.024	-0.011	6.301	0.832	0.832	0.000	0.000	0.000	0.000
5	A	136	ASP	-1	-0.798	-0.904	6.562	-0.774	-0.774	0.000	0.000	0.000	0.000
6	A	137	VAL	0	-0.022	-0.016	5.667	0.024	0.024	0.000	0.000	0.000	0.000
7	A	138	ALA	0	-0.019	0.003	8.766	0.107	0.107	0.000	0.000	0.000	0.000
8	A	139	ILE	0	-0.005	-0.008	9.415	0.020	0.020	0.000	0.000	0.000	0.000
9	A	140	ILE	0	0.010	0.000	12.931	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	141	GLY	0	0.041	0.005	16.649	0.004	0.004	0.000	0.000	0.000	0.000
11	A	142	ASP	-1	-0.807	-0.901	19.311	0.235	0.235	0.000	0.000	0.000	0.000
12	A	143	SER	0	-0.050	-0.059	20.600	0.028	0.028	0.000	0.000	0.000	0.000
13	A	144	ILE	0	0.067	0.042	18.714	0.016	0.016	0.000	0.000	0.000	0.000
14	A	145	VAL	0	0.013	0.011	15.685	0.054	0.054	0.000	0.000	0.000	0.000
15	A	146	ARG	1	0.927	0.960	15.944	-0.244	-0.244	0.000	0.000	0.000	0.000
16	A	147	HIS	0	-0.059	-0.022	17.185	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	148	VAL	0	-0.003	0.014	11.336	0.073	0.073	0.000	0.000	0.000	0.000
18	A	149	ARG	1	0.966	0.992	8.798	-1.741	-1.741	0.000	0.000	0.000	0.000
19	A	150	ALA	0	0.015	0.011	6.168	0.163	0.163	0.000	0.000	0.000	0.000
20	A	151	ALA	0	-0.045	-0.030	4.484	-0.788	-0.737	-0.001	-0.027	-0.023	0.000
21	A	152	SER	0	0.012	-0.005	3.064	0.121	1.242	0.111	-0.569	-0.664	-0.004
22	A	153	SER	0	0.013	0.019	3.156	-0.673	0.310	0.036	-0.508	-0.510	-0.003
23	A	154	LYS	1	0.977	0.965	4.337	1.109	1.200	-0.001	-0.013	-0.077	0.000
24	A	155	GLY	0	0.001	0.016	8.078	-0.212	-0.212	0.000	0.000	0.000	0.000
25	A	156	ASN	0	-0.008	0.024	6.167	-0.367	-0.367	0.000	0.000	0.000	0.000
26	A	157	LYS	1	0.904	0.955	7.929	0.433	0.433	0.000	0.000	0.000	0.000
27	A	158	VAL	0	0.037	0.018	5.942	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	159	ARG	1	0.918	0.961	8.642	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	160	THR	0	0.035	0.016	12.342	0.035	0.035	0.000	0.000	0.000	0.000
30	A	161	PHE	0	-0.029	-0.011	14.495	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	162	CYS	0	-0.020	-0.001	17.844	0.008	0.008	0.000	0.000	0.000	0.000
32	A	163	PHE	0	0.025	0.005	20.061	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	164	PRO	0	0.038	-0.004	23.491	0.004	0.004	0.000	0.000	0.000	0.000
34	A	165	GLY	0	-0.007	-0.007	25.438	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	166	ALA	0	-0.036	-0.010	24.671	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	167	ARG	1	0.944	0.970	26.139	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	168	VAL	0	0.080	0.023	24.728	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	169	LYS	1	0.957	0.969	25.846	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	170	ASN	0	-0.019	-0.009	26.916	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	171	ILE	0	0.083	0.050	20.848	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	172	SER	0	-0.013	-0.015	23.513	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	173	THR	0	-0.054	-0.026	25.184	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	174	GLN	0	-0.011	-0.003	22.749	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	175	ILE	0	-0.001	0.009	19.272	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	176	PRO	0	0.002	-0.001	21.509	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	177	THR	0	0.019	0.015	22.818	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	178	ILE	0	-0.077	-0.034	17.048	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	179	LEU	0	-0.014	-0.015	15.956	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	180	GLY	0	0.032	0.041	18.840	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	181	ALA	0	-0.036	-0.012	19.493	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	182	ALA	0	0.040	0.008	19.867	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	183	GLU	-1	-0.969	-0.980	15.523	-0.261	-0.261	0.000	0.000	0.000	0.000
53	A	184	SER	0	-0.074	-0.034	15.208	0.003	0.003	0.000	0.000	0.000	0.000
54	A	185	PRO	0	-0.021	-0.013	11.455	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	186	GLY	0	0.037	0.012	10.772	0.025	0.025	0.000	0.000	0.000	0.000
56	A	187	ALA	0	-0.013	-0.012	8.657	0.011	0.011	0.000	0.000	0.000	0.000
57	A	188	VAL	0	0.002	-0.002	10.769	0.063	0.063	0.000	0.000	0.000	0.000
58	A	189	VAL	0	-0.007	0.002	10.057	0.008	0.008	0.000	0.000	0.000	0.000
59	A	190	LEU	0	0.005	-0.006	12.933	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	191	HIS	0	-0.029	-0.012	16.597	0.034	0.034	0.000	0.000	0.000	0.000
61	A	192	VAL	0	-0.013	-0.014	18.287	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	193	GLY	0	0.056	0.031	22.050	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	194	THR	0	0.021	0.019	24.746	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	195	ASN	0	0.013	0.020	26.604	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	196	ASP	-1	-0.850	-0.931	27.965	0.094	0.094	0.000	0.000	0.000	0.000
66	A	197	THR	0	-0.074	-0.050	28.650	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	198	GLY	0	0.054	0.038	31.226	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	199	LEU	0	-0.098	-0.045	33.295	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	200	ARG	1	1.014	1.002	35.562	-0.080	-0.080	0.000	0.000	0.000	0.000
70	A	201	GLN	0	0.032	0.000	39.195	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	202	SER	0	0.027	0.015	41.181	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	203	GLU	-1	-0.859	-0.923	41.349	0.060	0.060	0.000	0.000	0.000	0.000
73	A	204	ILE	0	-0.050	-0.020	38.104	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	205	LEU	0	0.039	0.022	41.973	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	206	LYS	1	0.881	0.936	45.239	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	207	LYS	1	0.925	0.972	39.376	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	208	ASP	-1	-0.873	-0.942	43.253	0.041	0.041	0.000	0.000	0.000	0.000
78	A	209	PHE	0	-0.010	-0.011	45.864	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	210	ARG	1	0.975	0.984	45.330	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	211	SER	0	-0.003	-0.003	45.941	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	212	LEU	0	-0.015	0.004	48.236	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	213	ILE	0	0.001	-0.006	50.518	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	214	GLU	-1	-0.906	-0.963	48.943	0.037	0.037	0.000	0.000	0.000	0.000
84	A	215	THR	0	-0.055	-0.025	49.456	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	216	VAL	0	0.006	0.017	51.843	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	217	ARG	1	0.945	0.969	55.357	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	218	ARG	1	0.928	0.975	48.683	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	219	THR	0	-0.064	-0.043	53.884	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	220	SER	0	-0.013	-0.029	56.092	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	221	PRO	0	0.024	0.019	59.338	0.000	0.000	0.000	0.000	0.000	0.000
91	A	222	ALA	0	0.001	0.008	60.948	0.000	0.000	0.000	0.000	0.000	0.000
92	A	223	THR	0	-0.045	-0.001	61.264	0.000	0.000	0.000	0.000	0.000	0.000
93	A	224	GLN	0	0.026	0.013	62.228	0.002	0.002	0.000	0.000	0.000	0.000
94	A	225	ILE	0	-0.023	-0.011	57.708	0.000	0.000	0.000	0.000	0.000	0.000
95	A	226	ILE	0	0.010	0.005	61.437	0.001	0.001	0.000	0.000	0.000	0.000
96	A	227	VAL	0	-0.017	-0.005	56.493	0.000	0.000	0.000	0.000	0.000	0.000
97	A	228	SER	0	0.012	0.001	58.483	0.000	0.000	0.000	0.000	0.000	0.000
98	A	229	GLY	0	0.001	0.007	57.370	0.001	0.001	0.000	0.000	0.000	0.000
99	A	230	PRO	0	-0.015	-0.005	54.077	-0.002	-0.002	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	0.004	0.013	55.981	0.001	0.001	0.000	0.000	0.000	0.000
102	A	233	THR	0	-0.035	-0.032	52.791	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	234	TYR	0	0.025	0.004	56.083	0.001	0.001	0.000	0.000	0.000	0.000
104	A	235	ARG	1	0.885	0.936	56.705	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	236	ARG	1	0.928	0.961	49.851	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	237	GLY	0	0.008	-0.002	49.034	0.001	0.001	0.000	0.000	0.000	0.000
107	A	238	ASN	0	0.075	0.020	50.015	0.000	0.000	0.000	0.000	0.000	0.000
108	A	239	GLU	-1	-0.829	-0.906	43.313	0.049	0.049	0.000	0.000	0.000	0.000
109	A	240	ARG	1	0.952	0.971	47.912	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	241	PHE	0	0.027	0.021	48.833	0.000	0.000	0.000	0.000	0.000	0.000
111	A	242	SER	0	0.063	0.028	49.714	0.000	0.000	0.000	0.000	0.000	0.000
112	A	243	ARG	1	0.857	0.921	42.569	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	244	LEU	0	-0.066	-0.022	49.152	0.000	0.000	0.000	0.000	0.000	0.000
114	A	245	LEU	0	0.042	0.030	52.184	0.000	0.000	0.000	0.000	0.000	0.000
115	A	246	ALA	0	0.015	0.007	50.167	0.000	0.000	0.000	0.000	0.000	0.000
116	A	247	LEU	0	-0.044	-0.018	50.215	0.001	0.001	0.000	0.000	0.000	0.000
117	A	248	ASN	0	0.016	-0.017	52.063	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	249	GLU	-1	-0.917	-0.960	55.142	0.033	0.033	0.000	0.000	0.000	0.000
119	A	250	TRP	0	-0.009	0.002	50.964	0.000	0.000	0.000	0.000	0.000	0.000
120	A	251	LEU	0	-0.003	-0.008	53.518	0.000	0.000	0.000	0.000	0.000	0.000
121	A	252	ILE	0	0.001	0.020	55.900	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	253	THR	0	-0.022	-0.015	56.689	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	254	TRP	0	0.044	0.021	52.514	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	255	CYS	0	-0.048	-0.036	56.405	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	256	LYS	1	0.974	0.993	58.991	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	257	GLU	-1	-0.958	-0.960	56.075	0.040	0.040	0.000	0.000	0.000	0.000
127	A	258	GLN	0	-0.074	-0.041	55.218	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	259	LYS	1	0.921	0.958	58.790	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	260	LEU	0	-0.019	-0.001	56.936	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	261	LEU	0	0.045	0.025	61.454	0.000	0.000	0.000	0.000	0.000	0.000
131	A	262	PHE	0	0.008	-0.010	58.095	0.000	0.000	0.000	0.000	0.000	0.000
132	A	263	ALA	0	0.017	0.013	62.109	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	264	ASN	0	0.014	-0.002	61.828	0.000	0.000	0.000	0.000	0.000	0.000
134	A	265	ASN	0	0.040	0.015	60.377	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	266	TRP	0	0.037	0.025	55.458	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	267	ASN	0	0.047	-0.003	61.344	0.000	0.000	0.000	0.000	0.000	0.000
137	A	268	LEU	0	-0.022	0.016	64.652	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	269	PHE	0	0.022	0.010	62.101	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	270	TRP	0	0.029	0.016	60.603	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	271	GLU	-1	-0.875	-0.931	60.982	0.021	0.021	0.000	0.000	0.000	0.000
141	A	272	ARG	1	0.902	0.943	63.596	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	273	PRO	0	0.053	0.013	63.476	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	274	ARG	1	0.965	0.986	64.536	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	275	LEU	0	-0.025	0.010	64.796	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	276	PHE	0	-0.040	0.000	58.524	0.000	0.000	0.000	0.000	0.000	0.000
146	A	277	ARG	1	0.949	0.972	59.386	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	278	PRO	0	0.053	0.005	60.078	0.001	0.001	0.000	0.000	0.000	0.000
148	A	279	ASP	-1	-0.778	-0.871	54.904	0.013	0.013	0.000	0.000	0.000	0.000
149	A	280	GLY	0	0.014	0.021	55.510	0.001	0.001	0.000	0.000	0.000	0.000
150	A	281	LEU	0	-0.078	-0.049	51.861	0.002	0.002	0.000	0.000	0.000	0.000
151	A	282	HIS	0	-0.023	-0.014	53.274	0.001	0.001	0.000	0.000	0.000	0.000
152	A	283	PRO	0	0.040	0.032	57.926	0.000	0.000	0.000	0.000	0.000	0.000
153	A	284	SER	0	-0.057	-0.036	61.537	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	285	ARG	1	0.994	0.979	64.443	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	286	ALA	0	0.085	0.050	67.239	0.000	0.000	0.000	0.000	0.000	0.000
156	A	287	GLY	0	0.030	0.003	64.883	0.001	0.001	0.000	0.000	0.000	0.000
157	A	288	ALA	0	-0.047	-0.038	64.206	0.001	0.001	0.000	0.000	0.000	0.000
158	A	289	GLU	-1	-0.896	-0.944	65.247	0.009	0.009	0.000	0.000	0.000	0.000
159	A	290	LEU	0	0.042	0.037	66.901	0.000	0.000	0.000	0.000	0.000	0.000
160	A	291	LEU	0	-0.039	-0.022	60.989	0.001	0.001	0.000	0.000	0.000	0.000
161	A	292	SER	0	-0.016	-0.012	65.434	0.000	0.000	0.000	0.000	0.000	0.000
162	A	293	ASP	-1	-0.882	-0.932	67.302	0.012	0.012	0.000	0.000	0.000	0.000
163	A	294	ASN	0	-0.074	-0.065	64.973	0.000	0.000	0.000	0.000	0.000	0.000
164	A	295	ILE	0	0.010	0.000	62.424	0.001	0.001	0.000	0.000	0.000	0.000
165	A	296	SER	0	0.018	-0.001	66.447	0.000	0.000	0.000	0.000	0.000	0.000
166	A	297	ARG	1	0.835	0.925	67.798	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	298	LEU	0	-0.047	-0.026	65.757	0.000	0.000	0.000	0.000	0.000	0.000
168	A	299	LEU	0	0.024	0.012	66.313	0.000	0.000	0.000	0.000	0.000	0.000
169	A	300	ARG	1	0.930	0.968	69.516	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	301	THR	0	-0.052	-0.001	70.266	0.000	0.000	0.000	0.000	0.000	0.000
171	A	302	ILE	0	-0.032	-0.002	70.314	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)