FMO DATABASE

FMODB ID: V5481

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1447324.647155
FMO2-HF: Nuclear repulsion	1381317.290316
FMO2-HF: Total energy	-66007.356839
FMO2-MP2: Total energy	-66203.014932

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.
-1.628	1.758	1.666	-2.384	-2.668	-0.009

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 : 0.050 / q_NPA : 0.028

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	0.013	0.010	3.870	-0.648	0.591	-0.006	-0.707	-0.526	0.003
4	A	135	MET	0	-0.011	-0.004	6.231	0.838	0.838	0.000	0.000	0.000	0.000
5	A	136	ASP	-1	-0.769	-0.877	6.485	-0.866	-0.866	0.000	0.000	0.000	0.000
6	A	137	VAL	0	-0.029	-0.019	5.848	0.025	0.025	0.000	0.000	0.000	0.000
7	A	138	ALA	0	-0.003	0.010	8.823	0.136	0.136	0.000	0.000	0.000	0.000
8	A	139	ILE	0	0.002	-0.002	9.248	0.008	0.008	0.000	0.000	0.000	0.000
9	A	140	ILE	0	0.000	-0.004	12.867	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	141	GLY	0	0.037	-0.006	16.642	0.002	0.002	0.000	0.000	0.000	0.000
11	A	142	ASP	-1	-0.777	-0.887	19.335	0.240	0.240	0.000	0.000	0.000	0.000
12	A	143	SER	0	-0.015	-0.030	20.439	0.019	0.019	0.000	0.000	0.000	0.000
13	A	144	ILE	0	0.003	0.003	18.551	0.020	0.020	0.000	0.000	0.000	0.000
14	A	145	VAL	0	0.019	0.006	15.449	0.058	0.058	0.000	0.000	0.000	0.000
15	A	146	ARG	1	0.894	0.939	15.482	-0.242	-0.242	0.000	0.000	0.000	0.000
16	A	147	HIS	0	0.008	0.019	16.715	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	148	VAL	0	0.000	0.013	10.989	0.082	0.082	0.000	0.000	0.000	0.000
18	A	149	ARG	1	0.942	0.975	7.757	-1.995	-1.995	0.000	0.000	0.000	0.000
19	A	150	ALA	0	0.014	0.013	6.132	0.256	0.256	0.000	0.000	0.000	0.000
20	A	151	ALA	0	-0.044	-0.033	4.079	-0.725	-0.607	0.000	-0.060	-0.058	0.000
21	A	152	SER	0	0.000	-0.019	2.321	0.007	1.399	1.632	-1.660	-1.364	-0.010
22	A	153	SER	0	0.002	0.007	3.190	0.535	1.051	0.041	0.062	-0.618	-0.002
23	A	154	LYS	1	0.941	0.951	4.221	1.376	1.497	-0.001	-0.019	-0.102	0.000
24	A	155	GLY	0	0.031	0.024	7.851	-0.148	-0.148	0.000	0.000	0.000	0.000
25	A	156	ASN	0	-0.029	-0.007	6.313	-0.229	-0.229	0.000	0.000	0.000	0.000
26	A	157	LYS	1	0.815	0.909	7.544	0.461	0.461	0.000	0.000	0.000	0.000
27	A	158	VAL	0	0.034	0.025	5.730	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	159	ARG	1	0.909	0.961	8.254	0.002	0.002	0.000	0.000	0.000	0.000
29	A	160	THR	0	0.024	0.006	12.006	0.037	0.037	0.000	0.000	0.000	0.000
30	A	161	PHE	0	-0.011	-0.007	14.240	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	162	CYS	0	-0.054	-0.010	17.695	0.006	0.006	0.000	0.000	0.000	0.000
32	A	163	PHE	0	0.027	0.008	19.877	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	164	PRO	0	0.042	-0.001	23.476	0.004	0.004	0.000	0.000	0.000	0.000
34	A	165	GLY	0	0.008	0.013	25.621	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	166	ALA	0	-0.053	-0.016	24.625	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	167	ARG	1	0.943	0.972	26.247	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	168	VAL	0	0.066	0.013	24.722	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	169	LYS	1	0.913	0.967	25.893	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	170	ASN	0	0.012	0.012	26.772	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	171	ILE	0	0.055	0.030	20.776	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	172	SER	0	-0.010	-0.023	23.251	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	173	THR	0	-0.047	-0.027	25.101	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	174	GLN	0	-0.025	-0.007	22.569	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	175	ILE	0	0.006	0.008	19.035	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	176	PRO	0	0.015	0.003	21.323	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	177	THR	0	0.000	0.006	23.113	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	178	ILE	0	-0.061	-0.032	16.944	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	179	LEU	0	-0.022	-0.010	16.191	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	180	GLY	0	0.039	0.047	19.088	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	181	ALA	0	-0.028	-0.007	19.061	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	182	ALA	0	0.033	0.001	19.796	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	183	GLU	-1	-0.885	-0.934	15.292	-0.230	-0.230	0.000	0.000	0.000	0.000
53	A	184	SER	0	-0.044	-0.028	15.146	0.002	0.002	0.000	0.000	0.000	0.000
54	A	185	PRO	0	-0.050	-0.015	11.442	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	186	GLY	0	0.029	0.011	10.909	0.021	0.021	0.000	0.000	0.000	0.000
56	A	187	ALA	0	-0.007	-0.011	8.787	0.012	0.012	0.000	0.000	0.000	0.000
57	A	188	VAL	0	0.006	-0.008	10.935	0.058	0.058	0.000	0.000	0.000	0.000
58	A	189	VAL	0	-0.014	-0.002	9.560	0.023	0.023	0.000	0.000	0.000	0.000
59	A	190	LEU	0	0.012	0.006	12.708	0.004	0.004	0.000	0.000	0.000	0.000
60	A	191	HIS	0	-0.030	-0.013	16.461	0.032	0.032	0.000	0.000	0.000	0.000
61	A	192	VAL	0	-0.003	-0.006	18.481	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	193	GLY	0	0.045	0.025	22.269	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	194	THR	0	0.044	0.021	24.840	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	195	ASN	0	-0.025	-0.012	26.085	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	196	ASP	-1	-0.840	-0.936	28.282	0.085	0.085	0.000	0.000	0.000	0.000
66	A	197	THR	0	0.006	-0.001	29.180	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	198	GLY	0	0.028	0.031	31.321	0.000	0.000	0.000	0.000	0.000	0.000
68	A	199	LEU	0	-0.075	-0.036	33.211	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	200	ARG	1	0.932	0.951	35.680	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	201	GLN	0	0.032	0.004	38.908	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	202	SER	0	0.004	-0.015	41.033	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	203	GLU	-1	-0.771	-0.850	41.468	0.061	0.061	0.000	0.000	0.000	0.000
73	A	204	ILE	0	-0.021	0.002	38.076	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	205	LEU	0	0.044	0.025	42.054	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	206	LYS	1	0.864	0.924	45.307	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	207	LYS	1	0.839	0.914	41.129	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	208	ASP	-1	-0.822	-0.907	43.001	0.041	0.041	0.000	0.000	0.000	0.000
78	A	209	PHE	0	0.017	0.006	46.024	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	210	ARG	1	0.843	0.896	45.533	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	211	SER	0	0.010	-0.019	46.254	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	212	LEU	0	-0.029	0.011	48.290	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	213	ILE	0	0.023	0.009	50.587	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	214	GLU	-1	-0.790	-0.866	48.153	0.039	0.039	0.000	0.000	0.000	0.000
84	A	215	THR	0	-0.016	-0.021	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	216	VAL	0	0.000	0.017	51.866	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	217	ARG	1	0.857	0.917	55.465	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	218	ARG	1	0.906	0.955	49.128	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	219	THR	0	-0.046	-0.029	53.768	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	220	SER	0	0.004	0.003	55.929	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	221	PRO	0	0.045	0.030	58.918	0.000	0.000	0.000	0.000	0.000	0.000
91	A	222	ALA	0	0.010	0.019	60.752	0.001	0.001	0.000	0.000	0.000	0.000
92	A	223	THR	0	-0.072	-0.038	61.023	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	224	GLN	0	-0.009	-0.009	62.229	0.002	0.002	0.000	0.000	0.000	0.000
94	A	225	ILE	0	-0.020	-0.012	57.824	0.000	0.000	0.000	0.000	0.000	0.000
95	A	226	ILE	0	0.002	0.006	61.710	0.001	0.001	0.000	0.000	0.000	0.000
96	A	227	VAL	0	-0.003	0.005	56.549	0.000	0.000	0.000	0.000	0.000	0.000
97	A	228	SER	0	0.014	-0.002	58.165	0.000	0.000	0.000	0.000	0.000	0.000
98	A	229	GLY	0	0.006	0.011	57.410	0.001	0.001	0.000	0.000	0.000	0.000
99	A	230	PRO	0	-0.027	-0.006	54.020	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	231	LEU	0	0.018	0.007	56.158	0.000	0.000	0.000	0.000	0.000	0.000
101	A	232	PRO	0	-0.022	0.003	55.941	0.001	0.001	0.000	0.000	0.000	0.000
102	A	233	THR	0	-0.026	-0.029	52.483	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	234	TYR	0	0.020	0.009	55.789	0.001	0.001	0.000	0.000	0.000	0.000
104	A	235	ARG	1	0.842	0.871	56.792	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	236	ARG	1	0.863	0.946	50.442	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	237	GLY	0	0.042	0.017	49.233	0.001	0.001	0.000	0.000	0.000	0.000
107	A	238	ASN	0	0.070	0.016	50.277	0.000	0.000	0.000	0.000	0.000	0.000
108	A	239	GLU	-1	-0.796	-0.853	43.640	0.049	0.049	0.000	0.000	0.000	0.000
109	A	240	ARG	1	0.965	0.982	48.074	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	241	PHE	0	0.020	0.017	49.057	0.000	0.000	0.000	0.000	0.000	0.000
111	A	242	SER	0	0.040	0.000	49.794	0.000	0.000	0.000	0.000	0.000	0.000
112	A	243	ARG	1	0.813	0.887	43.623	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	244	LEU	0	-0.047	-0.020	49.143	0.000	0.000	0.000	0.000	0.000	0.000
114	A	245	LEU	0	0.037	0.025	51.974	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	246	ALA	0	-0.002	-0.009	50.000	0.000	0.000	0.000	0.000	0.000	0.000
116	A	247	LEU	0	-0.045	-0.013	50.186	0.001	0.001	0.000	0.000	0.000	0.000
117	A	248	ASN	0	-0.015	-0.028	52.104	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	249	GLU	-1	-0.824	-0.911	55.607	0.031	0.031	0.000	0.000	0.000	0.000
119	A	250	TRP	0	0.005	0.013	50.952	0.000	0.000	0.000	0.000	0.000	0.000
120	A	251	LEU	0	-0.006	-0.003	53.421	0.000	0.000	0.000	0.000	0.000	0.000
121	A	252	ILE	0	0.022	0.022	55.992	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	253	THR	0	-0.038	-0.005	56.486	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	254	TRP	0	0.034	0.011	52.475	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	255	CYS	0	-0.049	-0.029	56.445	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	256	LYS	1	0.883	0.939	59.153	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	257	GLU	-1	-0.925	-0.962	55.288	0.040	0.040	0.000	0.000	0.000	0.000
127	A	258	GLN	0	-0.038	-0.020	54.823	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	259	LYS	1	0.948	0.980	58.519	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	260	LEU	0	-0.008	0.007	56.879	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	261	LEU	0	0.047	0.030	61.552	0.000	0.000	0.000	0.000	0.000	0.000
131	A	262	PHE	0	0.022	-0.011	58.024	0.000	0.000	0.000	0.000	0.000	0.000
132	A	263	ALA	0	0.027	0.021	62.460	0.000	0.000	0.000	0.000	0.000	0.000
133	A	264	ASN	0	0.003	-0.008	61.708	0.000	0.000	0.000	0.000	0.000	0.000
134	A	265	ASN	0	0.038	0.008	60.108	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	266	TRP	0	0.042	0.037	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	267	ASN	0	0.021	-0.012	61.325	0.000	0.000	0.000	0.000	0.000	0.000
137	A	268	LEU	0	-0.005	0.019	64.697	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	269	PHE	0	0.004	-0.007	61.905	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	270	TRP	0	0.028	0.007	60.236	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	271	GLU	-1	-0.822	-0.876	61.450	0.021	0.021	0.000	0.000	0.000	0.000
141	A	272	ARG	1	0.901	0.955	63.934	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	273	PRO	0	0.054	0.020	63.451	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	274	ARG	1	0.976	0.984	64.534	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	275	LEU	0	-0.013	0.030	64.749	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	276	PHE	0	-0.024	-0.002	58.762	0.000	0.000	0.000	0.000	0.000	0.000
146	A	277	ARG	1	0.872	0.925	59.232	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	278	PRO	0	0.048	0.004	60.207	0.001	0.001	0.000	0.000	0.000	0.000
148	A	279	ASP	-1	-0.732	-0.846	54.833	0.015	0.015	0.000	0.000	0.000	0.000
149	A	280	GLY	0	0.024	0.032	55.598	0.001	0.001	0.000	0.000	0.000	0.000
150	A	281	LEU	0	-0.083	-0.055	51.775	0.002	0.002	0.000	0.000	0.000	0.000
151	A	282	HIS	0	-0.036	-0.026	53.078	0.000	0.000	0.000	0.000	0.000	0.000
152	A	283	PRO	0	0.050	0.035	57.805	0.000	0.000	0.000	0.000	0.000	0.000
153	A	284	SER	0	-0.053	-0.038	61.443	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	285	ARG	1	0.983	0.989	64.546	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	286	ALA	0	0.107	0.056	67.372	0.000	0.000	0.000	0.000	0.000	0.000
156	A	287	GLY	0	0.019	0.007	64.899	0.001	0.001	0.000	0.000	0.000	0.000
157	A	288	ALA	0	-0.018	-0.018	63.980	0.001	0.001	0.000	0.000	0.000	0.000
158	A	289	GLU	-1	-0.882	-0.930	65.151	0.009	0.009	0.000	0.000	0.000	0.000
159	A	290	LEU	0	0.013	0.010	67.565	0.000	0.000	0.000	0.000	0.000	0.000
160	A	291	LEU	0	-0.026	-0.016	61.019	0.001	0.001	0.000	0.000	0.000	0.000
161	A	292	SER	0	-0.003	-0.015	65.474	0.000	0.000	0.000	0.000	0.000	0.000
162	A	293	ASP	-1	-0.828	-0.883	67.187	0.013	0.013	0.000	0.000	0.000	0.000
163	A	294	ASN	0	-0.005	-0.021	64.856	0.000	0.000	0.000	0.000	0.000	0.000
164	A	295	ILE	0	0.005	-0.009	62.235	0.001	0.001	0.000	0.000	0.000	0.000
165	A	296	SER	0	0.036	-0.002	66.214	0.000	0.000	0.000	0.000	0.000	0.000
166	A	297	ARG	1	0.825	0.937	67.313	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	298	LEU	0	-0.009	0.002	65.649	0.000	0.000	0.000	0.000	0.000	0.000
168	A	299	LEU	0	0.005	-0.002	66.501	0.000	0.000	0.000	0.000	0.000	0.000
169	A	300	ARG	1	0.788	0.855	69.493	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	301	THR	0	-0.053	-0.011	70.186	0.000	0.000	0.000	0.000	0.000	0.000
171	A	302	ILE	0	-0.030	0.002	70.107	0.001	0.001	0.000	0.000	0.000	0.000

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