FMO DATABASE

FMODB ID: 8949Y

Calculation Name: 3B93-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B93

Chain ID: C

ChEMBL ID:

UniProt ID: Q9UNG2

Base Structure: X-ray

Registration Date: 2023-09-23

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-735236.654415
FMO2-HF: Nuclear repulsion	696055.52167
FMO2-HF: Total energy	-39181.132746
FMO2-MP2: Total energy	-39294.377603

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(C:57:PRO)

Summations of interaction energy for fragment #1(C:57:PRO)

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.
0.865	3.735	0.085	-0.945	-2.008	0.001

Interaction energy analysis for fragmet #1(C:57:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.003

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	C	59	MET	0	0.016	0.015	3.391	-0.264	1.485	0.021	-0.597	-1.173	0.002
4	C	60	ALA	0	-0.013	0.008	5.791	0.209	0.209	0.000	0.000	0.000	0.000
5	C	61	LYS	1	0.939	0.982	9.356	0.704	0.704	0.000	0.000	0.000	0.000
6	C	62	PHE	0	0.027	0.019	12.049	0.021	0.021	0.000	0.000	0.000	0.000
7	C	63	GLY	0	0.115	0.030	15.521	0.024	0.024	0.000	0.000	0.000	0.000
8	C	64	PRO	0	-0.125	-0.076	16.450	-0.022	-0.022	0.000	0.000	0.000	0.000
9	C	65	LEU	0	0.064	0.090	19.664	-0.004	-0.004	0.000	0.000	0.000	0.000
10	C	66	PRO	0	-0.003	-0.005	22.744	0.008	0.008	0.000	0.000	0.000	0.000
11	C	67	SER	0	-0.016	-0.018	17.612	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	68	LYS	1	0.891	0.958	18.558	0.300	0.300	0.000	0.000	0.000	0.000
13	C	69	TRP	0	-0.023	-0.043	13.147	-0.045	-0.045	0.000	0.000	0.000	0.000
14	C	70	GLN	0	-0.040	-0.008	11.986	0.049	0.049	0.000	0.000	0.000	0.000
15	C	71	MET	0	-0.017	-0.040	9.238	0.057	0.057	0.000	0.000	0.000	0.000
16	C	72	ALA	0	0.043	0.028	5.020	0.221	0.221	0.000	0.000	0.000	0.000
17	C	73	SER	0	0.004	-0.017	2.994	-1.534	-0.940	0.039	-0.208	-0.425	-0.001
18	C	74	SER	0	-0.012	-0.003	4.022	0.410	0.551	0.000	-0.069	-0.070	0.000
19	C	75	GLU	-1	-0.929	-0.935	5.973	0.245	0.245	0.000	0.000	0.000	0.000
20	C	76	PRO	0	0.031	-0.003	7.566	0.476	0.476	0.000	0.000	0.000	0.000
21	C	77	PRO	0	-0.017	-0.011	8.687	0.012	0.012	0.000	0.000	0.000	0.000
22	C	79	VAL	0	-0.015	-0.009	9.447	0.029	0.029	0.000	0.000	0.000	0.000
23	C	80	ASN	0	0.047	0.019	11.739	-0.018	-0.018	0.000	0.000	0.000	0.000
24	C	81	LYS	1	0.913	0.965	14.628	0.388	0.388	0.000	0.000	0.000	0.000
25	C	82	VAL	0	0.013	0.016	16.874	0.036	0.036	0.000	0.000	0.000	0.000
26	C	83	SER	0	-0.003	-0.007	20.506	0.019	0.019	0.000	0.000	0.000	0.000
27	C	84	ASP	-1	-0.866	-0.940	20.470	-0.273	-0.273	0.000	0.000	0.000	0.000
28	C	85	TRP	0	-0.030	-0.006	19.151	0.004	0.004	0.000	0.000	0.000	0.000
29	C	86	LYS	1	0.983	0.993	19.202	0.146	0.146	0.000	0.000	0.000	0.000
30	C	87	LEU	0	-0.073	-0.032	12.798	-0.026	-0.026	0.000	0.000	0.000	0.000
31	C	88	GLU	-1	-0.895	-0.971	16.320	-0.087	-0.087	0.000	0.000	0.000	0.000
32	C	89	ILE	0	-0.055	-0.031	12.556	-0.055	-0.055	0.000	0.000	0.000	0.000
33	C	90	LEU	0	0.014	0.005	12.677	0.038	0.038	0.000	0.000	0.000	0.000
34	C	91	GLN	0	0.025	0.016	7.734	-0.072	-0.072	0.000	0.000	0.000	0.000
35	C	92	ASN	0	0.020	0.043	11.995	-0.102	-0.102	0.000	0.000	0.000	0.000
36	C	93	GLY	0	0.029	0.007	10.916	0.082	0.082	0.000	0.000	0.000	0.000
37	C	94	LEU	0	0.002	0.009	11.125	-0.062	-0.062	0.000	0.000	0.000	0.000
38	C	95	TYR	0	-0.004	-0.046	8.623	-0.025	-0.025	0.000	0.000	0.000	0.000
39	C	96	LEU	0	0.005	0.004	9.480	0.074	0.074	0.000	0.000	0.000	0.000
40	C	97	ILE	0	-0.049	-0.024	10.577	-0.129	-0.129	0.000	0.000	0.000	0.000
41	C	98	TYR	0	0.053	0.031	8.884	0.108	0.108	0.000	0.000	0.000	0.000
42	C	99	GLY	0	0.075	0.005	13.758	-0.034	-0.034	0.000	0.000	0.000	0.000
43	C	100	GLN	0	-0.062	-0.017	16.086	0.022	0.022	0.000	0.000	0.000	0.000
44	C	101	VAL	0	0.006	0.008	19.365	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	102	ALA	0	0.050	0.012	22.703	0.021	0.021	0.000	0.000	0.000	0.000
46	C	103	PRO	0	-0.001	0.021	22.768	-0.012	-0.012	0.000	0.000	0.000	0.000
47	C	115	VAL	0	-0.029	-0.011	23.962	0.002	0.002	0.000	0.000	0.000	0.000
48	C	116	ARG	1	0.916	0.949	25.577	0.117	0.117	0.000	0.000	0.000	0.000
49	C	117	LEU	0	0.035	0.040	18.033	-0.011	-0.011	0.000	0.000	0.000	0.000
50	C	118	TYR	0	0.018	-0.007	21.985	0.023	0.023	0.000	0.000	0.000	0.000
51	C	119	LYS	1	0.976	1.005	19.149	0.062	0.062	0.000	0.000	0.000	0.000
52	C	120	ASN	0	-0.055	-0.049	21.589	0.011	0.011	0.000	0.000	0.000	0.000
53	C	121	LYS	1	0.940	0.963	23.558	0.072	0.072	0.000	0.000	0.000	0.000
54	C	122	ASP	-1	-0.865	-0.930	26.375	-0.073	-0.073	0.000	0.000	0.000	0.000
55	C	123	MET	0	-0.050	-0.006	25.238	-0.011	-0.011	0.000	0.000	0.000	0.000
56	C	124	ILE	0	-0.034	-0.017	19.482	0.010	0.010	0.000	0.000	0.000	0.000
57	C	125	GLN	0	-0.024	-0.012	19.805	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	126	THR	0	0.003	-0.003	23.956	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	127	LEU	0	-0.002	0.025	22.086	0.011	0.011	0.000	0.000	0.000	0.000
60	C	128	THR	0	0.059	0.011	26.125	0.003	0.003	0.000	0.000	0.000	0.000
61	C	129	ASN	0	-0.004	-0.009	25.966	0.009	0.009	0.000	0.000	0.000	0.000
62	C	130	LYS	1	0.938	0.977	28.696	0.089	0.089	0.000	0.000	0.000	0.000
63	C	131	SER	0	-0.029	-0.027	28.360	0.009	0.009	0.000	0.000	0.000	0.000
64	C	132	LYS	1	1.004	0.990	27.625	0.070	0.070	0.000	0.000	0.000	0.000
65	C	133	ILE	0	-0.033	0.013	22.252	0.000	0.000	0.000	0.000	0.000	0.000
66	C	134	GLN	0	0.040	0.006	21.437	-0.017	-0.017	0.000	0.000	0.000	0.000
67	C	135	ASN	0	0.006	0.009	16.723	-0.043	-0.043	0.000	0.000	0.000	0.000
68	C	136	VAL	0	0.028	0.015	16.995	0.022	0.022	0.000	0.000	0.000	0.000
69	C	137	GLY	0	-0.043	-0.034	16.370	-0.029	-0.029	0.000	0.000	0.000	0.000
70	C	138	GLY	0	0.038	0.011	15.607	0.035	0.035	0.000	0.000	0.000	0.000
71	C	139	THR	0	-0.021	-0.002	13.040	-0.049	-0.049	0.000	0.000	0.000	0.000
72	C	140	TYR	0	-0.009	-0.023	14.082	0.024	0.024	0.000	0.000	0.000	0.000
73	C	141	GLU	-1	-0.903	-0.945	14.212	0.040	0.040	0.000	0.000	0.000	0.000
74	C	142	LEU	0	-0.120	-0.047	13.245	-0.021	-0.021	0.000	0.000	0.000	0.000
75	C	143	HIS	1	0.935	0.916	15.107	0.014	0.014	0.000	0.000	0.000	0.000
76	C	144	VAL	0	0.021	0.009	15.743	-0.031	-0.031	0.000	0.000	0.000	0.000
77	C	145	GLY	0	0.018	0.017	17.313	0.007	0.007	0.000	0.000	0.000	0.000
78	C	146	ASP	-1	-0.817	-0.870	17.241	-0.079	-0.079	0.000	0.000	0.000	0.000
79	C	147	THR	0	-0.043	-0.024	17.914	-0.031	-0.031	0.000	0.000	0.000	0.000
80	C	148	ILE	0	-0.017	-0.004	15.291	0.010	0.010	0.000	0.000	0.000	0.000
81	C	149	ASP	-1	-0.839	-0.940	18.827	-0.215	-0.215	0.000	0.000	0.000	0.000
82	C	150	LEU	0	-0.031	-0.013	18.848	0.003	0.003	0.000	0.000	0.000	0.000
83	C	151	ILE	0	-0.003	0.003	21.796	0.005	0.005	0.000	0.000	0.000	0.000
84	C	163	THR	0	-0.004	-0.008	20.605	0.018	0.018	0.000	0.000	0.000	0.000
85	C	164	TYR	0	-0.084	-0.043	14.300	-0.024	-0.024	0.000	0.000	0.000	0.000
86	C	165	TRP	0	-0.005	-0.017	13.781	0.007	0.007	0.000	0.000	0.000	0.000
87	C	166	GLY	0	-0.003	-0.007	11.209	-0.027	-0.027	0.000	0.000	0.000	0.000
88	C	167	ILE	0	-0.040	0.000	9.046	0.117	0.117	0.000	0.000	0.000	0.000
89	C	168	ILE	0	0.024	0.000	3.331	-0.609	-0.336	0.026	-0.068	-0.231	0.000
90	C	169	LEU	0	0.022	0.005	4.918	0.360	0.360	0.000	0.000	0.000	0.000
91	C	170	LEU	0	-0.058	-0.026	4.953	-0.067	0.046	-0.001	-0.003	-0.109	0.000
92	C	171	ALA	0	0.009	0.006	7.144	0.235	0.235	0.000	0.000	0.000	0.000
93	C	172	ASN	0	0.030	0.008	7.756	-0.169	-0.169	0.000	0.000	0.000	0.000
94	C	173	PRO	0	-0.029	0.006	10.824	0.068	0.068	0.000	0.000	0.000	0.000
95	C	174	GLN	0	0.063	0.010	13.973	0.003	0.003	0.000	0.000	0.000	0.000
96	C	175	PHE	0	0.013	0.002	16.985	0.025	0.025	0.000	0.000	0.000	0.000
97	C	176	ILE	0	-0.074	0.008	14.161	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:57:PRO)