FMO DATABASE

FMODB ID: ZY3RN

Calculation Name: 3FC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FC7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5V4P0

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	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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-685662.716338
FMO2-HF: Nuclear repulsion	648219.319833
FMO2-HF: Total energy	-37443.396505
FMO2-MP2: Total energy	-37552.772405

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:142:SER)

Summations of interaction energy for fragment #1(A:142:SER)

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.
1.391	3.569	0.025	-1.005	-1.196	0

Interaction energy analysis for fragmet #1(A:142:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.017

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	144	SER	0	-0.074	-0.027	3.318	0.973	2.609	0.004	-0.753	-0.886	0.002
4	A	145	PRO	0	0.033	0.012	3.510	-1.790	-1.248	0.021	-0.252	-0.310	-0.002
5	A	146	ASP	-1	-0.809	-0.893	5.476	-0.564	-0.564	0.000	0.000	0.000	0.000
6	A	147	GLY	0	-0.009	-0.003	7.020	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	148	ILE	0	-0.051	-0.033	9.964	0.174	0.174	0.000	0.000	0.000	0.000
8	A	149	VAL	0	0.040	0.012	13.230	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	150	HIS	0	-0.039	-0.013	16.650	0.046	0.046	0.000	0.000	0.000	0.000
10	A	151	LEU	0	0.011	0.013	19.272	0.009	0.009	0.000	0.000	0.000	0.000
11	A	152	THR	0	0.034	0.009	22.389	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	153	THR	0	0.016	-0.002	25.287	0.016	0.016	0.000	0.000	0.000	0.000
13	A	154	ASN	0	-0.023	-0.009	27.183	0.022	0.022	0.000	0.000	0.000	0.000
14	A	155	GLY	0	0.035	0.012	24.864	0.008	0.008	0.000	0.000	0.000	0.000
15	A	156	THR	0	-0.012	0.002	24.552	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	157	ILE	0	-0.004	-0.006	20.262	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	158	LEU	0	-0.006	0.005	22.807	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	159	SER	0	-0.038	-0.044	19.456	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	160	VAL	0	-0.009	0.004	15.489	0.019	0.019	0.000	0.000	0.000	0.000
20	A	161	ASN	0	0.002	0.006	11.138	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	162	PRO	0	0.081	0.031	12.494	0.072	0.072	0.000	0.000	0.000	0.000
22	A	163	SER	0	-0.006	-0.001	7.433	0.083	0.083	0.000	0.000	0.000	0.000
23	A	164	MET	0	-0.052	-0.023	10.129	0.181	0.181	0.000	0.000	0.000	0.000
24	A	165	ALA	0	0.026	0.019	12.256	0.114	0.114	0.000	0.000	0.000	0.000
25	A	166	GLY	0	0.032	0.014	12.725	0.077	0.077	0.000	0.000	0.000	0.000
26	A	167	ARG	1	0.823	0.908	7.996	0.208	0.208	0.000	0.000	0.000	0.000
27	A	168	LEU	0	-0.039	-0.031	12.091	0.101	0.101	0.000	0.000	0.000	0.000
28	A	169	GLY	0	-0.033	0.018	15.139	0.040	0.040	0.000	0.000	0.000	0.000
29	A	170	ALA	0	-0.034	-0.015	16.944	0.036	0.036	0.000	0.000	0.000	0.000
30	A	171	ASP	-1	-0.840	-0.916	17.652	-0.376	-0.376	0.000	0.000	0.000	0.000
31	A	172	PRO	0	0.011	-0.033	17.681	0.037	0.037	0.000	0.000	0.000	0.000
32	A	173	ASP	-1	-0.911	-0.945	20.160	-0.308	-0.308	0.000	0.000	0.000	0.000
33	A	174	THR	0	-0.055	-0.034	22.786	0.036	0.036	0.000	0.000	0.000	0.000
34	A	175	LEU	0	-0.020	0.002	17.853	0.025	0.025	0.000	0.000	0.000	0.000
35	A	176	VAL	0	-0.015	-0.005	21.908	0.025	0.025	0.000	0.000	0.000	0.000
36	A	177	GLY	0	-0.005	0.009	23.672	0.013	0.013	0.000	0.000	0.000	0.000
37	A	178	GLN	0	-0.080	-0.044	23.943	0.039	0.039	0.000	0.000	0.000	0.000
38	A	179	GLN	0	0.025	0.006	24.715	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	180	LEU	0	0.050	0.013	18.458	0.000	0.000	0.000	0.000	0.000	0.000
40	A	181	SER	0	-0.018	-0.023	21.731	0.003	0.003	0.000	0.000	0.000	0.000
41	A	182	ALA	0	-0.077	-0.035	24.024	0.015	0.015	0.000	0.000	0.000	0.000
42	A	183	VAL	0	0.006	-0.002	19.362	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	184	MET	0	-0.053	-0.012	17.730	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	185	ASP	-1	-0.853	-0.930	19.577	0.176	0.176	0.000	0.000	0.000	0.000
45	A	186	SER	0	0.010	-0.002	21.494	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	187	GLU	-1	-0.840	-0.912	24.311	0.149	0.149	0.000	0.000	0.000	0.000
47	A	188	ALA	0	0.015	0.010	19.144	0.002	0.002	0.000	0.000	0.000	0.000
48	A	189	ALA	0	-0.033	-0.021	20.662	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	190	ASN	0	-0.010	-0.016	21.585	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	191	GLN	0	-0.036	-0.020	22.100	0.012	0.012	0.000	0.000	0.000	0.000
51	A	192	ARG	1	0.786	0.872	13.467	-0.248	-0.248	0.000	0.000	0.000	0.000
52	A	193	LEU	0	-0.025	-0.015	20.602	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	194	GLU	-1	-0.833	-0.891	23.464	0.049	0.049	0.000	0.000	0.000	0.000
54	A	195	ALA	0	-0.016	-0.007	21.096	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	196	GLY	0	-0.011	-0.017	22.420	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	197	LYS	1	0.811	0.910	23.015	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	198	SER	0	0.069	0.040	25.660	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	199	ALA	0	-0.035	-0.023	22.562	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	200	VAL	0	-0.027	-0.017	24.530	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	201	GLU	-1	-0.989	-0.979	26.674	0.028	0.028	0.000	0.000	0.000	0.000
61	A	202	ASN	0	-0.098	-0.060	27.707	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	203	GLY	0	-0.005	0.019	27.425	0.001	0.001	0.000	0.000	0.000	0.000
63	A	204	THR	0	-0.046	-0.030	23.784	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	205	ALA	0	-0.020	-0.017	18.866	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	206	THR	0	-0.013	0.005	19.346	0.030	0.030	0.000	0.000	0.000	0.000
66	A	207	ARG	1	0.866	0.904	13.229	-0.314	-0.314	0.000	0.000	0.000	0.000
67	A	208	SER	0	0.060	0.047	16.730	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	209	GLU	-1	-0.812	-0.891	13.961	0.681	0.681	0.000	0.000	0.000	0.000
69	A	210	ASP	-1	-0.785	-0.851	15.245	0.322	0.322	0.000	0.000	0.000	0.000
70	A	211	ALA	0	0.010	0.007	14.986	0.117	0.117	0.000	0.000	0.000	0.000
71	A	212	VAL	0	0.035	0.020	15.174	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	213	GLY	0	0.010	0.014	14.880	0.065	0.065	0.000	0.000	0.000	0.000
73	A	214	GLY	0	-0.039	-0.036	15.355	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	215	ARG	1	0.795	0.884	7.676	-0.904	-0.904	0.000	0.000	0.000	0.000
75	A	216	HIS	0	0.033	0.021	11.212	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	217	TYR	0	0.004	-0.003	9.473	0.256	0.256	0.000	0.000	0.000	0.000
77	A	218	HIS	0	-0.034	-0.008	10.468	-0.187	-0.187	0.000	0.000	0.000	0.000
78	A	219	ASN	0	-0.044	-0.029	11.370	-0.120	-0.120	0.000	0.000	0.000	0.000
79	A	220	GLN	0	0.022	0.008	12.145	0.084	0.084	0.000	0.000	0.000	0.000
80	A	221	TYR	0	0.018	-0.008	15.375	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	222	ILE	0	-0.044	-0.031	15.215	0.016	0.016	0.000	0.000	0.000	0.000
82	A	223	PRO	0	0.071	0.045	19.580	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	224	VAL	0	-0.048	-0.028	21.434	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	225	ASP	-1	-0.889	-0.943	23.791	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	226	SER	0	-0.015	-0.013	26.439	0.014	0.014	0.000	0.000	0.000	0.000
86	A	227	HIS	0	0.064	0.050	27.975	0.008	0.008	0.000	0.000	0.000	0.000
87	A	228	ARG	1	0.879	0.918	29.431	0.151	0.151	0.000	0.000	0.000	0.000
88	A	229	LYS	1	0.925	0.965	25.218	0.201	0.201	0.000	0.000	0.000	0.000
89	A	230	SER	0	0.072	0.038	28.445	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	231	ASP	-1	-0.936	-0.951	28.248	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	232	THR	0	-0.001	-0.024	24.413	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	233	PHE	0	0.033	0.017	19.843	0.008	0.008	0.000	0.000	0.000	0.000
93	A	234	GLN	0	-0.016	0.000	16.714	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	235	LEU	0	-0.002	0.016	14.940	0.049	0.049	0.000	0.000	0.000	0.000
95	A	236	VAL	0	-0.024	-0.017	10.261	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	237	SER	0	-0.014	-0.023	10.904	0.195	0.195	0.000	0.000	0.000	0.000
97	A	238	ARG	1	0.875	0.937	6.050	-0.656	-0.656	0.000	0.000	0.000	0.000
98	A	239	ASP	-1	-0.751	-0.842	5.453	1.820	1.820	0.000	0.000	0.000	0.000
99	A	240	ILE	0	-0.031	-0.022	5.635	1.445	1.445	0.000	0.000	0.000	0.000
100	A	241	THR	0	-0.046	-0.032	7.470	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:SER)