FMO DATABASE

FMODB ID: ZVNMN

Calculation Name: 3FAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FAC

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J4G5

Base Structure: X-ray

Registration Date: 2023-09-22

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	109
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-861615.125298
FMO2-HF: Nuclear repulsion	817217.281166
FMO2-HF: Total energy	-44397.844132
FMO2-MP2: Total energy	-44522.736113

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:1:MET)

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

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.
-29.163	-19.168	13.88	-8.916	-14.959	-0.058

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.002

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	3	GLY	0	0.022	0.009	2.756	-3.112	-0.568	0.487	-1.440	-1.590	-0.005
4	A	4	THR	0	-0.033	-0.014	5.122	0.034	0.070	-0.001	-0.005	-0.031	0.000
5	A	5	CYS	0	-0.083	-0.047	8.875	0.125	0.125	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.087	0.030	12.164	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.051	-0.108	14.469	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.038	0.028	13.096	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.009	-0.006	14.106	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.037	-0.039	11.963	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.837	-0.913	8.355	0.173	0.173	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.039	-0.019	5.995	0.161	0.161	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.766	-0.843	3.856	-0.081	0.403	0.010	-0.155	-0.339	0.000
14	A	14	VAL	0	-0.039	-0.035	2.648	0.390	1.756	0.113	-0.452	-1.028	0.000
15	A	15	GLU	-1	-0.863	-0.919	2.035	-22.024	-20.199	8.665	-5.044	-5.446	-0.063
16	A	16	LEU	0	-0.047	-0.022	4.097	0.880	1.515	0.050	-0.146	-0.538	0.001
17	A	17	LEU	0	-0.037	-0.032	6.254	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.052	-0.041	9.745	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.008	0.014	5.885	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.034	-0.012	2.833	-1.045	0.002	0.631	-0.331	-1.347	0.002
21	A	21	ALA	0	-0.006	0.012	8.022	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.886	-0.930	11.402	0.200	0.200	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.021	-0.005	9.856	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.884	0.934	11.938	-0.279	-0.279	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.929	0.973	14.650	-0.340	-0.340	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.021	0.002	17.376	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.745	-0.862	19.754	0.130	0.130	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.036	-0.005	22.341	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.026	0.001	24.467	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.036	0.025	20.181	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	CYS	0	0.020	-0.009	19.645	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.884	0.928	20.549	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.883	0.937	22.991	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.833	0.924	16.071	-0.182	-0.182	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.031	0.030	18.273	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.025	-0.020	13.438	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.014	0.020	11.741	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.034	-0.017	10.709	0.122	0.122	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.053	0.031	7.928	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.003	-0.007	10.075	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.054	0.042	7.305	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.927	0.973	9.342	0.637	0.637	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.045	-0.022	10.892	-0.101	-0.101	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.056	-0.049	11.515	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.812	-0.877	7.370	-0.782	-0.782	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.014	-0.009	6.171	-0.626	-0.626	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.795	0.866	7.254	0.097	0.097	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.022	-0.015	8.382	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.025	-0.005	8.275	0.046	0.046	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.797	0.878	11.188	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.082	0.039	13.842	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.011	-0.011	16.324	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.827	-0.911	17.427	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.032	-0.039	17.853	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.027	0.011	14.150	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.017	0.001	18.196	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.006	19.394	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.004	-0.006	21.033	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.036	0.008	22.166	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.001	0.002	22.911	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.052	0.026	27.243	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.007	-0.020	27.418	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.903	0.956	26.572	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.048	0.041	23.838	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.038	0.031	20.347	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.832	0.923	19.210	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.011	-0.002	17.527	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.064	0.029	14.779	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.002	-0.008	15.206	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.041	-0.020	15.360	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.890	0.958	17.161	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.027	-0.043	19.545	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	CYM	-1	-0.762	-0.735	16.324	0.148	0.148	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.005	0.011	18.610	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.004	-0.011	12.467	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.032	-0.017	13.144	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.055	0.021	10.356	0.101	0.101	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.073	0.043	10.110	0.096	0.096	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.019	-0.009	12.092	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.004	0.017	14.338	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.824	0.885	13.860	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.895	0.931	18.027	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.023	-0.016	19.808	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.019	-0.004	18.072	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.012	0.006	18.433	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.841	-0.916	17.180	-0.206	-0.206	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.827	-0.882	13.987	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.004	0.000	10.624	0.105	0.105	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.029	-0.020	11.655	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.004	-0.010	6.478	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.029	-0.020	9.382	0.376	0.376	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.059	0.001	6.609	0.081	0.081	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.008	-0.007	6.692	0.603	0.603	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.053	-0.007	6.489	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.010	0.002	2.484	-2.394	-1.851	3.671	-0.978	-3.236	0.007
96	A	96	GLU	-1	-0.816	-0.902	3.396	0.014	0.643	0.018	-0.104	-0.543	0.000
97	A	97	GLY	0	0.015	0.012	3.956	-0.541	-0.197	0.004	-0.106	-0.241	-0.001
98	A	98	VAL	0	-0.046	-0.018	3.769	-0.660	-0.118	0.232	-0.155	-0.620	0.001
99	A	99	ASN	0	-0.021	-0.024	6.757	-0.232	-0.232	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.017	-0.018	10.417	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.901	0.957	11.385	-0.405	-0.405	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.832	-0.915	10.770	0.388	0.388	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.032	-0.009	7.670	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.010	0.010	11.595	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.938	-0.969	15.463	0.295	0.295	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.015	-0.013	13.415	0.015	0.015	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.008	0.000	16.467	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.067	0.025	18.265	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.064	-0.039	18.838	-0.023	-0.023	0.000	0.000	0.000	0.000

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