FMO DATABASE

FMODB ID: 4941N

Calculation Name: 3N77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N77

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZNF5

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:

Apendix: None

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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1313284.989919
FMO2-HF: Nuclear repulsion	1255794.125228
FMO2-HF: Total energy	-57490.864691
FMO2-MP2: Total energy	-57655.203334

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.
-7.118	-0.948	0.669	-3.054	-3.785	-0.01

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 : 0.022 / q_NPA : 0.020

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	GLN	0	0.026	-0.008	3.828	-1.389	0.925	-0.022	-1.210	-1.082	0.007
4	A	4	ARG	1	0.897	0.954	6.680	1.389	1.389	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.033	0.019	10.035	0.028	0.028	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.023	-0.011	13.272	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.006	0.012	15.941	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.001	-0.001	19.409	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.024	21.559	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	-0.008	25.320	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.003	0.004	27.221	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.008	-0.007	30.511	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.037	0.019	33.713	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.915	-0.951	37.379	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.001	0.007	38.007	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.119	-0.049	36.133	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.041	-0.001	30.612	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.006	0.022	30.246	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.048	-0.018	26.976	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	CYS	0	0.040	0.010	26.926	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.860	0.947	26.841	0.118	0.118	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.006	-0.001	19.807	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.079	0.045	25.519	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.842	-0.931	25.195	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.111	-0.053	23.978	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.828	0.913	20.879	0.233	0.233	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.032	0.018	18.263	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.078	-0.051	15.554	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.001	-0.002	18.503	0.026	0.026	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.032	0.032	22.079	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.034	0.025	24.380	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.050	-0.026	21.657	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.008	-0.011	25.257	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.060	-0.046	22.237	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.017	-0.001	22.637	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.027	0.027	22.658	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.040	-0.050	20.818	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.056	0.043	18.526	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.056	-0.025	16.635	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.028	-0.015	16.909	0.056	0.056	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.919	-0.958	17.671	-0.547	-0.547	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.037	-0.036	17.844	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.038	-0.022	20.194	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.791	-0.859	22.134	-0.301	-0.301	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.893	0.941	22.505	0.165	0.165	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.046	0.007	20.139	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.821	-0.890	22.687	-0.163	-0.163	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.895	-0.953	26.091	-0.199	-0.199	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.033	0.031	21.660	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.010	-0.009	23.454	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.837	0.885	24.793	0.161	0.161	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.658	0.804	21.613	0.346	0.346	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.772	-0.877	21.401	-0.365	-0.365	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	-0.004	25.402	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.914	0.965	28.224	0.192	0.192	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.887	-0.933	25.567	-0.262	-0.262	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.795	-0.906	24.208	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.062	-0.045	28.007	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.068	0.052	31.043	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.939	-0.995	33.645	-0.153	-0.153	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.064	-0.030	35.798	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.012	0.036	32.407	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.023	-0.016	35.592	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.000	-0.018	31.152	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.038	-0.020	35.415	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.913	-0.961	34.541	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.053	-0.030	28.337	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.003	0.001	29.925	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.021	-0.006	25.041	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.032	0.019	23.895	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.021	-0.020	21.746	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.019	-0.005	16.589	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.791	0.887	15.239	0.313	0.313	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.830	-0.887	11.257	-0.304	-0.304	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.780	-0.873	10.894	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.024	0.001	5.952	-0.238	-0.238	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.918	0.969	7.689	0.739	0.739	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.033	0.012	7.187	-0.240	-0.240	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.798	0.898	6.706	1.316	1.316	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.016	-0.002	8.670	0.135	0.135	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.041	-0.041	7.086	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.016	-0.005	12.608	0.046	0.046	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.845	-0.907	14.033	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.007	0.008	14.765	0.038	0.038	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.882	0.933	10.407	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.017	-0.017	8.497	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.835	-0.888	3.005	-2.295	-1.855	0.045	-0.104	-0.381	-0.001
88	A	88	GLU	-1	-0.883	-0.935	3.162	-0.400	0.647	0.054	-0.260	-0.841	0.000
89	A	89	ILE	0	-0.083	-0.069	2.845	-4.686	-2.484	0.593	-1.470	-1.325	-0.016
90	A	90	TYR	0	-0.063	-0.050	4.580	0.433	0.600	-0.001	-0.010	-0.156	0.000
91	A	91	MET	0	-0.040	-0.011	6.043	-0.214	-0.214	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.075	0.033	9.697	0.146	0.146	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.028	-0.025	12.537	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	-0.011	15.988	0.048	0.048	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.007	0.003	19.095	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.022	-0.002	21.968	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.780	-0.867	25.554	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.040	-0.014	28.200	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.028	0.023	30.926	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.008	-0.012	34.462	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.010	-0.006	36.046	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.060	-0.037	38.607	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.862	0.898	37.541	0.080	0.080	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.882	-0.919	37.952	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.003	0.005	32.664	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.077	-0.049	34.465	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.022	0.010	30.638	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.003	-0.011	25.575	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.822	-0.907	26.049	-0.237	-0.237	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.921	-0.944	21.750	-0.323	-0.323	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.051	-0.035	24.059	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.118	-0.094	27.909	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.880	-0.944	30.735	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.007	-0.006	30.941	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.000	0.006	32.542	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.015	0.008	33.211	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.031	-0.014	32.568	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.056	0.028	34.736	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.059	0.000	33.710	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.010	-0.005	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.013	-0.001	35.095	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.014	0.019	29.713	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.007	-0.003	29.145	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.018	-0.014	29.710	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.025	0.030	29.299	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.838	-0.900	26.106	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.051	-0.023	24.232	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.041	0.033	19.925	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.016	-0.012	16.688	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.008	0.003	16.278	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.069	0.024	17.890	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.842	0.917	21.601	0.120	0.120	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.033	-0.027	16.001	0.046	0.046	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.005	0.000	20.137	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.040	0.013	21.718	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.028	-0.015	23.298	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.029	-0.002	20.767	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.774	0.874	24.338	0.120	0.120	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.017	0.003	27.193	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.045	-0.022	28.717	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.054	-0.010	25.942	0.004	0.004	0.000	0.000	0.000	0.000

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