FMO DATABASE

FMODB ID: 2NJ6R

Calculation Name: 3I3U-C-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3I3U

Chain ID: C

ChEMBL ID:
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UniProt ID: F9UPN6

Base Structure: X-ray

Registration Date: 2023-09-21

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-642201.371107
FMO2-HF: Nuclear repulsion	606036.133586
FMO2-HF: Total energy	-36165.237521
FMO2-MP2: Total energy	-36271.866902

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:2:ASN)

Summations of interaction energy for fragment #1(C:2:ASN)

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.
-43.206	-42.431	10.697	-5.46	-6.011	0.062

Interaction energy analysis for fragmet #1(C:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.000

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

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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	4	LYS	1	0.974	0.971	3.890	-3.599	-2.454	-0.005	-0.433	-0.707	0.000
4	C	5	LYS	1	0.885	0.944	1.773	-39.237	-40.175	10.661	-4.893	-4.829	0.063
5	C	6	ILE	0	0.039	0.022	3.219	-0.269	0.299	0.041	-0.134	-0.475	-0.001
6	C	7	GLU	-1	-0.872	-0.917	5.860	-0.140	-0.140	0.000	0.000	0.000	0.000
7	C	8	LEU	0	-0.017	0.006	8.192	0.217	0.217	0.000	0.000	0.000	0.000
8	C	9	LEU	0	-0.016	-0.019	6.952	0.059	0.059	0.000	0.000	0.000	0.000
9	C	10	THR	0	0.003	-0.009	9.341	-0.060	-0.060	0.000	0.000	0.000	0.000
10	C	11	THR	0	-0.006	-0.010	11.673	0.029	0.029	0.000	0.000	0.000	0.000
11	C	12	TYR	0	-0.025	0.002	13.352	0.013	0.013	0.000	0.000	0.000	0.000
12	C	13	LEU	0	-0.004	-0.019	12.320	-0.005	-0.005	0.000	0.000	0.000	0.000
13	C	14	SER	0	-0.060	-0.034	15.699	-0.035	-0.035	0.000	0.000	0.000	0.000
14	C	15	LEU	0	0.003	0.013	17.717	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	16	TYR	0	-0.037	-0.014	18.213	0.011	0.011	0.000	0.000	0.000	0.000
16	C	17	ILE	0	-0.003	0.006	21.435	-0.047	-0.047	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.744	-0.851	23.522	0.036	0.036	0.000	0.000	0.000	0.000
18	C	19	HIS	0	-0.043	-0.031	24.636	0.002	0.002	0.000	0.000	0.000	0.000
19	C	20	HIS	0	0.001	0.002	27.394	0.008	0.008	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.017	-0.045	26.720	-0.013	-0.013	0.000	0.000	0.000	0.000
21	C	22	VAL	0	-0.010	0.003	28.341	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	23	LEU	0	0.008	-0.011	30.810	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	24	ALA	0	-0.003	0.017	32.027	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	25	ASP	-1	-0.823	-0.892	32.542	-0.036	-0.036	0.000	0.000	0.000	0.000
25	C	26	MET	0	-0.047	-0.023	34.472	0.003	0.003	0.000	0.000	0.000	0.000
26	C	27	GLN	0	-0.098	-0.041	36.509	0.001	0.001	0.000	0.000	0.000	0.000
27	C	28	ASN	0	-0.072	-0.052	35.415	-0.013	-0.013	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.001	-0.005	38.733	0.002	0.002	0.000	0.000	0.000	0.000
29	C	30	THR	0	-0.041	-0.022	39.232	0.007	0.007	0.000	0.000	0.000	0.000
30	C	31	GLY	0	0.043	0.052	36.354	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.814	0.888	28.982	0.073	0.073	0.000	0.000	0.000	0.000
32	C	33	TYR	0	-0.011	-0.018	27.243	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	34	VAL	0	-0.002	0.003	33.241	0.003	0.003	0.000	0.000	0.000	0.000
34	C	35	VAL	0	0.005	0.001	32.293	0.009	0.009	0.000	0.000	0.000	0.000
35	C	36	LEU	0	0.010	0.014	32.997	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	37	ASP	-1	-0.794	-0.879	33.204	0.163	0.163	0.000	0.000	0.000	0.000
37	C	38	VAL	0	0.023	0.015	30.731	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	39	ARG	1	0.848	0.894	33.060	-0.163	-0.163	0.000	0.000	0.000	0.000
39	C	40	ASN	0	-0.047	-0.032	34.421	-0.026	-0.026	0.000	0.000	0.000	0.000
40	C	49	GLN	0	0.006	0.008	36.182	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	50	ILE	0	-0.002	0.003	32.635	-0.003	-0.003	0.000	0.000	0.000	0.000
42	C	51	LYS	1	0.933	0.953	37.208	-0.073	-0.073	0.000	0.000	0.000	0.000
43	C	52	GLY	0	0.067	0.027	39.097	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	53	ALA	0	-0.038	-0.001	36.110	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	54	ILE	0	0.010	0.007	37.578	0.001	0.001	0.000	0.000	0.000	0.000
46	C	55	ALA	0	-0.003	0.000	37.896	0.009	0.009	0.000	0.000	0.000	0.000
47	C	56	MET	0	-0.011	-0.008	37.025	-0.006	-0.006	0.000	0.000	0.000	0.000
48	C	57	PRO	0	0.040	0.034	36.225	0.007	0.007	0.000	0.000	0.000	0.000
49	C	58	ALA	0	0.059	0.024	32.203	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	59	LYS	1	0.759	0.863	34.182	-0.149	-0.149	0.000	0.000	0.000	0.000
51	C	60	ASP	-1	-0.833	-0.903	36.689	0.130	0.130	0.000	0.000	0.000	0.000
52	C	61	LEU	0	-0.007	0.002	32.406	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	62	ALA	0	0.013	0.000	35.092	-0.009	-0.009	0.000	0.000	0.000	0.000
54	C	63	THR	0	-0.032	-0.016	36.483	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	64	ARG	1	0.754	0.830	39.515	-0.096	-0.096	0.000	0.000	0.000	0.000
56	C	65	ILE	0	-0.001	0.018	34.097	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	66	GLY	0	0.008	0.006	37.997	-0.008	-0.008	0.000	0.000	0.000	0.000
58	C	67	GLU	-1	-0.848	-0.895	40.913	0.066	0.066	0.000	0.000	0.000	0.000
59	C	68	LEU	0	-0.078	-0.023	35.131	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	69	ASP	-1	-0.801	-0.909	38.500	-0.012	-0.012	0.000	0.000	0.000	0.000
61	C	70	PRO	0	-0.017	-0.027	35.627	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	71	ALA	0	-0.056	-0.011	35.044	-0.010	-0.010	0.000	0.000	0.000	0.000
63	C	72	LYS	1	0.808	0.903	35.017	0.014	0.014	0.000	0.000	0.000	0.000
64	C	73	THR	0	-0.004	-0.013	28.929	0.003	0.003	0.000	0.000	0.000	0.000
65	C	74	TYR	0	0.025	0.011	30.842	0.006	0.006	0.000	0.000	0.000	0.000
66	C	75	VAL	0	-0.002	-0.008	28.130	0.004	0.004	0.000	0.000	0.000	0.000
67	C	76	VAL	0	0.007	0.014	27.299	0.004	0.004	0.000	0.000	0.000	0.000
68	C	77	TYR	0	-0.010	-0.019	28.324	0.010	0.010	0.000	0.000	0.000	0.000
69	C	78	ASP	-1	-0.784	-0.919	28.244	0.255	0.255	0.000	0.000	0.000	0.000
70	C	79	TRP	0	0.007	0.025	19.713	0.045	0.045	0.000	0.000	0.000	0.000
71	C	80	THR	0	-0.058	-0.034	25.564	0.026	0.026	0.000	0.000	0.000	0.000
72	C	81	GLY	0	-0.003	-0.013	27.694	-0.019	-0.019	0.000	0.000	0.000	0.000
73	C	82	GLY	0	0.013	0.030	27.916	0.036	0.036	0.000	0.000	0.000	0.000
74	C	83	THR	0	-0.030	-0.018	23.157	0.002	0.002	0.000	0.000	0.000	0.000
75	C	84	THR	0	0.031	0.009	24.003	0.003	0.003	0.000	0.000	0.000	0.000
76	C	85	LEU	0	-0.007	0.019	25.592	-0.016	-0.016	0.000	0.000	0.000	0.000
77	C	86	GLY	0	0.070	0.023	27.378	-0.023	-0.023	0.000	0.000	0.000	0.000
78	C	87	LYS	1	0.814	0.890	20.207	-0.441	-0.441	0.000	0.000	0.000	0.000
79	C	88	THR	0	-0.034	-0.019	24.986	-0.013	-0.013	0.000	0.000	0.000	0.000
80	C	89	ALA	0	0.003	-0.012	27.729	-0.021	-0.021	0.000	0.000	0.000	0.000
81	C	90	LEU	0	0.008	0.008	23.060	-0.017	-0.017	0.000	0.000	0.000	0.000
82	C	91	LEU	0	0.003	0.007	24.137	-0.021	-0.021	0.000	0.000	0.000	0.000
83	C	92	VAL	0	-0.017	0.005	26.571	-0.020	-0.020	0.000	0.000	0.000	0.000
84	C	93	LEU	0	-0.002	-0.001	29.218	-0.017	-0.017	0.000	0.000	0.000	0.000
85	C	94	LEU	0	0.007	0.004	23.570	-0.016	-0.016	0.000	0.000	0.000	0.000
86	C	95	SER	0	-0.075	-0.051	27.706	-0.013	-0.013	0.000	0.000	0.000	0.000
87	C	96	ALA	0	-0.058	-0.025	29.114	-0.010	-0.010	0.000	0.000	0.000	0.000
88	C	97	GLY	0	-0.012	0.004	30.050	-0.011	-0.011	0.000	0.000	0.000	0.000
89	C	98	PHE	0	-0.028	-0.013	31.008	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	99	GLU	-1	-0.742	-0.818	27.056	-0.062	-0.062	0.000	0.000	0.000	0.000
91	C	100	ALA	0	-0.012	-0.024	26.805	0.007	0.007	0.000	0.000	0.000	0.000
92	C	101	TYR	0	-0.039	-0.038	22.527	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	102	GLU	-1	-0.805	-0.893	23.274	0.342	0.342	0.000	0.000	0.000	0.000
94	C	103	LEU	0	-0.009	-0.006	24.347	-0.013	-0.013	0.000	0.000	0.000	0.000
95	C	104	ALA	0	-0.075	-0.042	22.173	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASN)